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# Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach

## I Introduction

Since its first appearance in 1992, the Density Matrix Renormalization Group method  has witnessed great developments and it soon became one of the most widely applied numerical methods in one-dimensional solid state physics. Within a short period of time, the real space renormalization method had been further extended and the momentum space version of the method ($`k`$-DMRG) was introduced by Xiang  in 1996. Unfortunately, test calculations on the Hubbard model indicated relatively poor performance compared to the real space version which hindered further application of the method for several years.

Quite recently, DMRG was used to study models of cyclic polyenes  and models of polyacetylene . S. R. White has successfully applied $`k`$-DMRG in quantum chemistry to calculate the ground state energy of molecules represented in the framework of the usual Linear Combination of Atomic Orbitals (LCAO) approximation, using small basis sets . His results seemed challenging and attracted considerable attention which stimulated various groups  to start to work on the new field.

Among all the various models studied by DMRG during the past decade the accuracy of the algorithm has always been a problem which is still not satisfactorily solved. The recent application of DMRG in quantum chemistry gives further grounds for benchmark investigations of this question within the new framework. In all attempts so far, the accuracy of the method was analyzed a posteriori by means of comparison with the corresponding full CI (FCI) benchmark results. For instance, recently, Chan et al.  reexamined the scaling behavior of the real error, developing an extrapolation approach as a function of the number of block states ($`M`$).

In this paper we show that in contrast to previous approaches, the desired accuracy of a DMRG calculation can be established in advance if we take into account the dynamic change of the reduced density matrix of the subsystem. Within our approach, described in the next section, we will be able to show that if the number of block states is adjusted dynamically, a linear relationship obtains between the logarithm of the real error and the truncation error, which, in turn, can be used to derive a novel method to extrapolate to the full CI result.

Our main goal in this paper is to determine the accuracy of $`k`$-DMRG in quantum chemistry and show that the algorithm converges to the accuracy that was set up in advance of the calculation. We have, therefore, carried out a detailed DMRG study of CH2, H2O and F2 molecules with various number of orbitals each representing different test cases. We have also addressed problems related to the initial block-state configuration that arise within the framework of $`k`$-DMRG. Since the focus of the paper is on the dynamic scaling of the density matrix and parameters of DMRG, we recall only those main definitions and formulas in this paper that are relevant to the question and not well known in quantum chemistry. Therefore, details of our numerical procedure and developments will be published elsewhere. Although we have analyzed the general trend of the numerical error of $`k`$-DMRG through quantum-chemical calculations, our results can be generally applied to other quantum system as well.

The setup of the paper is as follows. In Sec. II we briefly describe the main steps of DMRG and recall the main sources of the numerical error. Sec. III is devoted to the details of the numerical procedure used to determine the dynamic scaling behavior of the density matrix and to the problems that appear in the context of quantum chemistry. Sec. IV contains the numerical results and analysis of the observed trends of the numerical error. The summary of our conclusions and a few general comments about the algorithm is presented in Sec. V.

## II Background of the numerical error

Detailed description of the DMRG algorithm can be found in the original papers  and its application in the context of quantum chemistry is summarized in two recently published papers . Therefore, we present only the most important formulas and definitions that are relevant to the question of accuracy.

The main purpose of DMRG is to treat the electron–electron correlation in a rigorous way which allows the minimization of the energy and calculation of measurable quantities. Since DMRG is a variational procedure, it always provides an upper bound for all the calculated quantities. In the context of quantum chemistry a one dimensional chain that is studied by DMRG is built up from the molecular orbitals that were obtained, e.g., in a Hartree–Fock calculation. The electron–electron correlation is taken into account by an iterative procedure that minimizes the Rayleigh quotient corresponding to the Hamiltonian describing the electronic structure of the molecule, given by

$$=\underset{ij\sigma }{}T_{ij}c_{i\sigma }^{}c_{j\sigma }+\underset{ijkl\sigma \sigma ^{}}{}V_{ijkl}c_{i\sigma }^{}c_{j\sigma ^{}}^{}c_{k\sigma ^{}}c_{l\sigma }$$
(1)
and thus determines the full CI wavefunction. In Eq. (1) $`T_{ij}`$ denotes the matrix elements of the one-particle Hamiltonian comprising kinetic energy and the external electric field of the nuclei, and $`V_{ijkl}`$ stands for the matrix elements of the electron repulsion operator. In order to show what are the key concepts and parameters of the numerical renormalization procedure and what are those drawbacks which hinder the analytical study of the method we have included a brief overview of the renormalization group methods.

### A Block renormalization group method (BRG)

In order to determine the eigenvalue spectrum of the Hamiltonian corresponding to an infinite long quantum chain (in the context of quantum chemistry this means infinitely many orbitals) built up from quantum sites represented by $`q`$ basis states, blocks were formed from each of two adjacent sites, and the Hamiltonian was determined on the new configuration as is shown on Fig. 1. First the Hamiltonian of the model is diagonalized for two sites and then the $`q`$ lowest energy states are selected out of the $`q^2`$ states whereby the so called block site will represent the two-sites problem in the subsequent iteration step. Operators defined on the selected $`q`$ basis states are obtained from the original site operators according to a renormalization procedure given by the equation

$$A_{ren}=OAO^{},$$
(2)
where operator $`O`$ is constructed from the selected $`q`$ eigenfunctions of the two-sites problem. In order to retain the original structure of the Hamiltonian operator, on-site (in the figure labeled by $`h`$) and inter-site (denoted by $`\lambda `$) coupling constants are renormalized as well, shown as $`h^{}`$ and $`\lambda ^{}`$. In the subsequent step the $`q^2`$-dimensional Hamiltonian operator is diagonalized for two adjacent block sites, and again $`q`$ states with lowest energy are selected out for the block site that will represent four sites in the following iteration step. Since the structure of the original Hamiltonian operator is retained and the number of coupling constants is unchanged, changes of the coupling constants (flow equations) can be studied analytically. When subsequent iteration of the renormalization steps leaves the coupling constants unchanged, the algorithm has reached a fix point which represents the infinite length (thermodynamic) limit of the model.

### B Wilson’s renormalization group method

Besides a few analytically solvable models it turned out that the BRG method can be used only numerically and its systematically increasing inaccuracy hindered the application of the method. In 1975 Wilson introduced another procedure for the numerical renormalization method , in which a quantum chain with finite length $`L`$ is built up systematically from quantum sites represented by $`q`$ basis states by keeping the size of the Hilbert space fixed as is shown on Fig. 1.

The main idea of the method was again to solve the Hamiltonian of the model for two sites and selecting $`q^{}`$ lowest energy states out of the $`q^2`$ states where $`q^{}`$ was increased systematically up to a maximum value during the first few iteration steps based on the energy spectrum and kept constant afterwards. Operators were renormalized according to Eq. (2). The key difference of Wilson’s method compared to BRG is that he did not retain the original structure of the Hamiltonian operator, but he analyzed the scaling behavior of the energy as a function of the chain length. Systematical application of the renormalization procedure introduces new terms and coupling constants. However, many of them become irrelevant for longer chains and the method also drives the system into the fixpoint. The major drawback of the method is that since the structure of the Hamiltonian changes with increasing chain lengths, flow equations can not be defined and the method can not be studied analytically.

### C Density matrix renormalization group method (DMRG)

In spite of the powerful properties of Wilson’s procedure, the numerical error of the method grew systematically with increasing chain length, which drawback has led to the fact that longer chains could not be studied numerically. Besides the truncation of the Hilbert space through the renormalization procedure, the numerical error had another main source. When an additional unrenormalized site was added to the block site, the coupling was taken into account only between the block site and this new site. In each iteration step the problem was, therefore, reduced to an isolated two-sites problem with open boundary conditions. These observations has led S. R. White to construct a larger auxiliary system (superblock configuration) which contains an environment in addition to the original block site problem to take care of the boundary effects in a more reliable way, as is shown on Fig. 1. According to the figure the structure of the superblock configuration is defined as $`B_LB_R`$ where $`B_L`$ represents the block site, $``$ the new site under consideration, the additional $`B_R`$ configuration the environment and $`M_L`$ and $`M_R`$ denotes the number of block states, respectively. In order to minimize the error introduced in the representation of the block state in the truncation process, S. R. White has constructed the $`O`$ matrix using the eigenfunctions of the reduced density matrix of the subsystem $`B_L`$. It has been recognized in different context  that the reduced subsystem density matrix describes the interactions of two subsystems in a particularly efficient way. Using these two key ingredients, a DMRG iteration step first includes the diagonalization of the Hamiltonian constructed on the superblock configuration to obtain the target state. The target state is chosen from the eigenvalue spectrum of the Hamiltonian that we want to calculate. It can also be a linear combination or even an incoherent superposition of more eigenstates as well. If $`|I`$ and $`|J`$ denote basis states for $`B_L`$ and $`B_R`$, respectively, then the target state is written as

$$\mathrm{\Psi }_{Target}=\underset{I,J}{\overset{M_Lq,M_Rq}{}}\psi _{I,J}|IJ,$$
(3)
where $`\psi _{I,J}`$ is determined by diagonalization of the superblock Hamiltonian. After the target state is obtained, the reduced density matrix of the $`B_L`$ subsystem

$$\rho _{I,I^{}}=\underset{J}{}\psi _{I,J}\psi _{I^{},J}$$
(4)
is diagonalized and the $`M`$ eigenstates with largest eigenvalues ($`\omega _\alpha `$) are selected to build up the $`O`$ matrix. The site operators are renormalized according to Eq. (2). The error of the truncation procedure in the DMRG method can be measured by means of the deviation of the total weight of the selected states from unity which is defined as

$$TRE=1\underset{\alpha =1}{\overset{M_L}{}}\omega _\alpha .$$
(5)
The initial $`B_L`$ and $`B_R`$ configuration contain one site per block each, thus the superblock Hamiltonian is determined on $`q^4`$ basis states restricted to the conserved quantum numbers like the total spin or the number of electrons. In each iteration step the size of the chain is increased by two sites until the desired chain length is reached as is shown on Fig. 1. This procedure is the so called infinite lattice algorithm. In order to average out long-wavelength fluctuations, the superblock configuration is asymmetrised by increasing the size of $`B_L`$ and decreasing the size of $`B_R`$ until the left block contains $`L3`$ sites and the right block one site. The same procedure is then carried out in the reverse way and when the configuration is symmetric again, the first sweep of the so called finite lattice algorithm ends. This procedure can be repeated infinitely many times and is usually stopped when the energy does not change within two subsequent sweeps. There is again a major difference between BRG and DMRG which makes the analytical study of the scaling behavior of the latter method very complicated: In the DMRG method the number of selected block states ($`M`$) is larger then $`q`$ and the original structure of the Hamiltonian is not retained, thus flow equations of the coupling constants can not be determined.

According to the two key ingredients of the method, the numerical error of the DMRG algorithm has basically two independent components which are the truncation error and the environmental error. The first one is generated during the renormalization step due to the truncation of Hilbert space, while the environmental error appears because the chain is built up from blocks and the long range interactions are cut off. As it was shown in Ref.  using the finite lattice method, the environmental error can be averaged out and finally there remains a linear relationship on a log–log scale between the real error and truncation error.

The truncation error, on the other hand, strongly depends on the shape of the eigenvalue spectrum of the reduced subsystem density matrix and on the number of block states kept for the subsequent iteration step. It has also long been known that the structure of the density matrix depends on the criticality of the model. For systems with finite energy gap and coherence length the density matrix eigenvalue spectra decays exponentially, while for critical models with infinite coherence length it has a power-law tail. Besides these, in case of analytically solvable models the structure of the eigenvalue spectra of the density matrix determines the energy spectrum of the model as it was shown in Ref. .

In addition to all the points discussed above, the decay of the eigenvalue spectrum also changes as the target state gets closer to the exact solution. It is, therefore, evident that selecting out the $`M`$ most probable states with highest eigenvalues will be an insufficient condition to control the accuracy of the DMRG method. Instead, one has to take care of the dynamic changes of the spectrum of the density matrix and keep the truncation error below a given threshold. Since the structure of the density matrix represents the whole system as well, it naturally arises that the number of block states should be selected out in a way that the truncation error satisfies an initial condition that was introduced in advance of the calculation.

### D QC-DMRG method

In the context of quantum chemistry, a one dimensional chain containing $`L`$ molecular orbitals is generated by ordering the orbitals employed to build up the multi-particle states with increasing energy or by other rules, analogous to $`k`$ points in $`k`$-DMRG . These molecular orbitals are calculated by standard numerical methods of quantum chemistry.

It worth to note that the optimal ordering of the orbitals in the chain is still an open field of research. Note that the initial chain length of the QC-DMRG is $`L`$ from the very beginning and the block operators for the left and right blocks are generated by a “warm up” procedure  instead of the infinite lattice algorithm. The effect of the electron–electron correlation is taken into account by the systematic sweeps in the framework of the finite lattice algorithm. Since the overall performance of the QC-DMRG method differs from the real-space version, it is also expected that new problems arise due to the inaccuracy of the starting wave function. These will be also investigated in detail in the next section.

The most straightforward procedure to represent the unrenormalized site operators is to define them on spin-orbital basis states, in which case $`q`$ is equal to two. The phase operator is then taken care of automatically by the standard definition of fermion creating and annihilating operators. On the other hand, if orbitals from, e.g., a restricted Hartree–Fock (RHF) calculations are employed, it is possible to define a super site built up from the ordered tensor product of spin-down and spin-up basis states, in which case $`q`$ is 4 and the phase factor must be explicitly taken care of. This method offers considerable efficiency gains because in this way the chain is only half the size compared to an unrestricted HF (UHF) type formulation, using spin orbitals for each site. Thus the number of multiplications using quadratic auxiliary operators during the superblock Hamiltonian diagonalization procedure  is roughly reduced by a factor of 4 compared to the spin-orbital formulation. In our implementation we have built up the chain from super sites.

## III Controlling the absolute error of DMRG

### A Dynamic adjustment of the number of block states

In order to control the accuracy of the DMRG procedure, the selection of the multi-particle states of the superblock Hamiltonian which are used for renormalization is obviously the decisive issue. Keeping all states featuring eigenvalues of the subsystem reduced density matrix larger than a fixed parameter which we called $`DM_{cut}`$ during the renormalization procedure, the truncation error can be as small as $`DM_{cut}`$, but it can be larger if the integrated contribution of the neglected states is still significant. To avoid such problem we propose to adjust $`DM_{cut}`$ dynamically, thus the number of selected states is increased as long as the integrated weight of neglected states is larger then a maximum value $`TRE_{\mathrm{max}}`$, which can be fixed at the beginning of the calculation. This enables us to set up the desired accuracy of the DMRG algorithm at the beginning of the calculation. The number of states will be adjusted by this protocol in a dynamical fashion, depending on the structure of the density matrix spectrum.

Since the truncation error is not immediately connected to the error in energy, one can control only the relative error in this way. In order to control the absolute error in energy, $`TRE_{\mathrm{max}}`$ should be scaled by the Hartree–Fock energy or by the energy value calculated by the DMRG method which usually has the same order of magnitude as the exact value even after the first few iterations. We then expect the relative error of the energy to converge to this scaled threshold within a few sweeps of the DMRG procedure.

From technical point of view, dynamic selection of block states has another important advantage. In the standard DMRG calculation the number of block states is fixed. Using our dynamical adjustment, the largest number of block states required to guarantee a given truncation error develops, however, only close to the symmetric configuration during the sweep. For most of the remaining steps the threshold $`TRE_{\mathrm{max}}`$ is reached with considerably smaller number of block states, leading to substantial gains in efficiency in the renormalization step and the construction of the next superblock Hamiltonian, when dynamic block state selection is used.

Within the framework of our procedure, it is also evident why previously developed extrapolation methods based on functions of the number of block states failed to estimate the scaling behavior of the error in a rigorous way. The value of $`M`$ is only one of the factors that determines the largest value of the truncation error during a full sweep. Using it exclusively, changes of the density matrix are not taken care of. Thus it is almost impossible to derive a reliable formula to estimate the real error as a function of the number of block states for the general case.

### B Initial condition for the number of block states

The straightforward application of dynamical control of $`DM_{cut}`$ during the first few sweeps is complicated by the fact that there is a major difference between the wave function of a given chain length generated by the infinite lattice algorithm of the real space version and that of generated by ordering the orbitals in the case of $`k`$-DMRG. In the first method, the wave function of the target state is always very close to the one which is obtained after several sweeps of the finite lattice method; however this is not true in general for the momentum space version when the wave function strongly depends on the ordering of the orbitals. For example, it typically happens that during the first few steps the density matrix eigenvalue spectra will have very few states with large eigenvalues and many states with almost zero weight. In this case, the number of selected states will be cut drastically, which will limit seriously the size of the Hilbert space in the subsequent iterations, causing the algorithm being trapped in a local minimum. This situation happens in other optimization methods as well, and for example in the case of simulated annealing the so called adiabatic heating is used to move the algorithm out from the attractor of a local minimum. In the context of DMRG the introduction of virtual states is required in this situation, which means that we keep also those states that had almost zero eigenvalue up to a fixed number that we called $`M_{\mathrm{min}}`$ during the first two sweeps. Usually after the first sweep the decay of the density matrix spectrum becomes smooth and it changes dynamically as the target state gets closer to the exact one.

### C New criteria for convergence and extrapolation of the FCI energy

Up to now the condition for the number of sweeps was determined in an empirical way, using the condition that the algorithm is stopped when the energy value obtained by two subsequent sweep does not change any more. Within the framework of DBSS we have a new criterion for the convergence. We have found that after convergence not only the energy value remains stable, but also the eigenvalue spectrum of the density matrix and thus the block states selected out by the algorithm for a given $`B_LB_R`$ configuration are the same during all subsequent sweeps. Although all subsequent sweeps leave the density matrix unchanged, still a fix point is not obtained since the structure of the density matrix and thus the truncation error and the relative error after convergence can slightly change (but within the same order of magnitude) depending on the initial condition, for example on different $`M_{\mathrm{min}}`$. On the other hand, we can treat the energy values obtained for various $`TRE_{\mathrm{max}}`$ values as points on a flow equation that converge to the fix point at the end, which is the FCI energy. Based on our previous results  and those presented in the next section we can extrapolate to the FCI energy using the equation

$$\mathrm{log}\frac{EE_{FCI}}{E_{FCI}}=a\mathrm{log}(TRE)+b,$$
(6)
where $`a`$, $`b`$, $`E_{FCI}`$ are parameters determined from the fit of the numerical result. As discussed below, our numerical results show that the value of $`a`$ is close to one.

### D Error of the excited states due to the inaccuracy of starting block states

Besides the problem of the initial structure of the density matrix there is another difficulty which stems from the inaccuracy of the starting block wave functions. By contrast to the infinite lattice method when the target state always remains in the same spin symmetry or changes sign periodically as a function of the chain length , the symmetry of the target state depends on the initial ordering in the case of $`k`$-DMRG. This can lead to a major error, because the DMRG algorithm can lose the target state if its symmetry changes during the first few sweeps. It can happen that for example targeting the second level the coefficients of the wave function of the ground state and excited states will mix and the spin symmetry of the target state changes randomly, and thus the energetically lowest level will be lost and the third level will become the target state.

### E Introduction of local symmetry operators

In order to avoid the random change of the spin symmetry we have introduced partial spin adaption making sure that the permutational symmetry of the spins is odd for even $`S`$ and even for odd $`S`$, which implements the spin reversal operator that flips the spins along the $`z`$-directions as it was shown in Ref.. In case of $`k`$-DMRG the starting block wave function is constructed in a way that it contains basis states with $`N_{up}`$ and $`N_{down}`$ quantum numbers, thus fixing $`m_s`$, and their symmetric components (i. e. , states with $`m_s`$) as well. During the renormalization procedure a state and its partner belong to same eigenvalue of the density matrix, thus the dynamic selection rule automatically ensures that both of them are kept. It worth to note, that this is not the full adaption of $`S^2`$ symmetry, which would be clearly be desirable, but more complicated to achieve in the framework of DMRG. Thus, components of the singlet and quintets levels can still mix, but it is not a problem since they are usually well separated. Application the corresponding spin reversal operator effectively ensures that the target state will remain in the spin symmetry sector that was fixed at the beginning of the calculation.

From technical point of view, this has the additional advantage that one needs to target only the first level in both spin symmetry sectors, which always requires less block states to achieve a given accuracy. In addition, the number of auxiliary operators needed during the diagonalization of the superblock Hamiltonian is decreased by a factor of two which doubles the speed of the algorithm. For the half-filled case the particle–hole symmetry operator can be introduced in the same way. Details of the numerical procedure will be published elsewhere.

### F Error of the expectation value of one- and two particle operators

The expectation value of the one- and two electron operators can be calculated from the one particle density matrix according to

$$A=TR(\rho A).$$
(7)
where $`A`$ is a $`L`$ by $`L`$ matrix of operator for a first-order property (e.g., dipole moment) in the same representation as the original $`T_{ij}`$ and $`V_{ijkl}`$ were. So with $`A=T_{ij}`$ Eq. 7 provides the kinetic energy of the FCI wave function. Once the target state was obtained, the one particle reduced density matrix can be formed for any $`B_L`$ configuration as

$$\rho _{ij}=\mathrm{\Psi }_{Target}|\underset{\sigma }{}c_{i\sigma }^{}c_{j\sigma }|\mathrm{\Psi }_{Target}$$
(8)
where $`i`$, $`j`$ denote sites in the left block. The one-particle density matrix for the right block is determined in a similar way. If $`i`$ is in the left block and $`j`$ in the right block, then $`\rho _{ij}`$ is constructed from the one- particle operators of the two blocks. The latter case was used to calculate two-point correlation functions in real space DMRG and was shown that the error of the one- and two-point correlation function is larger by one or two orders of magnitude compared to the error of the ground state energy. Since the dynamic block state selection rule controls the accuracy of the ground state, it also ensures the same scaling behavior of the correlation functions as well. Besides that, the fluctuation of the error shown in Ref.  because of the fluctuation of the truncation error within a full sweep caused by to the constant value of $`M`$ also diminishes.

The two-particle reduced density matrix can be obtained in a similar way

$$\mathrm{\Gamma }_{ijkl}=\mathrm{\Psi }_{Target}|\underset{\sigma \sigma ^{}}{}c_{i\sigma }^{}c_{j\sigma ^{}}^{}c_{k\sigma ^{}}c_{kl\sigma }|\mathrm{\Psi }_{Target},$$
(9)
where the four-operator term is decomposed into four independent terms depending on the distribution of the $`i,j,k,l`$ indices along the chain making use of the usual partially contracted operators of $`k`$-DMRG .

## IV Numerical results

In order to study the performance of $`k`$-DMRG in quantum chemistry, we followed a route similar to the one we used to study the accuracy of the real-space DMRG . We performed calculations on molecules with different properties for which DMRG is expected to possess different scaling behavior. Thus we have carried out a detailed DMRG study of the absolute error of the energy as a function of the number of orbitals and the fraction of filled orbitals on molecules CH2, H2O, and F2. The Hartree–Fock orbitals in a given basis of Gaussian orbitals were calculated, and the $`T_{ij}`$ and $`V_{ijkl}`$ matrix elements were transformed to the Hartree–Fock basis using the MOLPRO program package, which was also used for the calculation of the benchmark full-CI energies .

We used various basis sets and geometries for the molecules which we selected for benchmark calculations. The geometries, references to the basis sets employed, and results obtained in SCF calculations as well as full CI energies are detailed in Table I. The models employed for the water molecule have also been used in White’s study . We include these cases here in order to enable a direct comparison with previous work. A more interesting test case was to study the CH2 molecule, for which we report energies for the triplet ground state as well as for the first excited (singlet) state. Hartree–Fock orbitals of the closed-shell singlet configuration were employed in all calculations on CH2. Calculations of the FCI energy of the triplet state were carried out in both the $`m_s=0`$ and $`m_s=\pm 1`$ spin sectors. In order to show that the relative error scales to $`TRE_{\mathrm{max}}`$ independently of the fraction of filled orbitals we have studied the half–filled chains by calculating the ground state of F2 with 14 electrons and 14 orbitals (freezing the fluorine $`1s`$ orbitals and discarding the two highest virtual orbitals) and with 18 electrons and 18 orbitals. The latter calculation provides evidence that QC-DMRG is capable to provide cutting-edge CASSCF calculations with the potential to push their limits to active spaces well beyond a size which is feasible nowadays by standard methods.

### A Dynamic selection of Block states

QC-DMRG calculations on the water molecule demonstrate the dynamic selection of block states. In the first two panels of Fig. 2 we have plotted the number of block states which were selected in a calculation correlating 10 electrons in 14 orbitals by means of QC-DMRG, starting with different values of $`M_{\mathrm{min}}`$;

The number of block states for the left and right blocks is denoted by $`M_L`$ and $`M_R`$, respectively. In the third panel of Fig. 2 we give the relative error ($`(E_{DMRG}E_{FCI})/E_{FCI}`$) of the calculation as a function of $`M_{\mathrm{min}}`$ and the the iteration step. The value of $`TRE_{\mathrm{max}}`$ was set to $`10^{10}`$ in advance of the calculations. It is evident from the figure that the maximum number of block state does not depend on the prescribed minimum value ($`M_{\mathrm{min}}`$), although it is reached faster for larger $`M_{\mathrm{min}}`$. In order to show that the converged value of the accuracy does not depend on the threshold value (once a large enough value was taken) we have also included the result obtained with $`M_{\mathrm{min}}=164`$. It can be seen in the figure that the relative error converges to $`TRE_{\mathrm{max}}`$ in all cases, but the speed of convergence strongly depends on $`M_{\mathrm{min}}`$. In order to show that the QC-DMRG algorithm is trapped in a local minimum if $`M_{\mathrm{min}}`$ is chosen too small, we carried out calculations with $`M_{\mathrm{min}}=4,8`$ and found indeed the number of block states being hindered to grow up. Similar test calculations on longer chains indicated that a larger value of $`M_{\mathrm{min}}=64`$$`100`$ is needed, thus we suggest that in order to to avoid problems related to local attractors and to obtain a faster performance a value of $`M_{\mathrm{min}}`$ no less than $`150`$$`200`$ should be taken for longer chains.

Investigating the scaling of the relative error shown in the third panel of Fig. 2 one can find long plateaus where the accuracy of the method is not improved. In the usual DMRG calculations going through such plateaus costs almost the same amount of time as calculating the region where the error drops significantly. By contrast, it can be seen on the figure that the minimum value of $`M`$ occurs in the region of the plateaus resulting in a very fast transversal of these regions. In addition, the maximum values of $`M_L`$ and $`M_R`$ occur at different iteration steps, thus for a given superblock configuration we find that even if one of them is very large, the other is usually much smaller. These two facts, finally, optimize the computational time and memory resources within a full sweep of the method.

In order to show the dynamic change of the structure of the reduced subsystem density matrix, we have plotted in Fig. 3 the eigenvalues of the reduced subsystem density matrix obtained at the symmetric configuration (left and right blocks contained 6 orbitals) from a calculation of the F2 molecule represented by 14 electrons and 14 orbitals.

There are several conclusions that one can draw from the figure. First of all, the density matrix spectrum decays very rapidly during the first few sweeps (S=0 is part of the “warm up” procedure ) which clearly implies the requirement of introduction of virtual states. On the other hand, as the target state gets closer to the FCI limit, the fraction of eigenvalues larger then $`10^{15}`$ increases significantly. It can be seen from the figure that the decay of the spectrum can be fitted by a linear line on a semilogarithmic scale for the largest eigenvalues, thus the density matrix spectrum decays exponentially, where the slope is related to the finite coherence length of the model. On the other hand, the slope of the line changes as a function of sweeps until the algorithm converges. Once the relative error converged to $`TRE_{\mathrm{max}}`$ (which means for $`S>7`$ in the case at hand) the slope of the decay remains the same, and this is the reason why the number of selected block states are the same for the subsequent sweeps. It worth to note that since the decay of the density matrix can be fitted by a straight line in this model, the truncation error can be estimated as a function of the block states. However, in order to obtain a rigorous scaling behavior of the error as a function of block states one has to include the change of the slope as well, which in general strongly depends on the static and dynamic correlations of the models.

### B Relationship between the relative error and $`TRE_{\mathrm{max}}`$

In order to test that the relative error converges to a given value of $`TRE_{\mathrm{max}}`$ we have ran independent calculations for all the test molecules by adjusting $`TRE_{\mathrm{max}}`$ from $`10^3`$ up to $`10^{11}`$. The relative error of the first excited state obtained for the CH2 molecule with 6 electrons and 13 orbitals using $`M_{\mathrm{min}}=32`$ as a function of the iteration step and $`TRE_{\mathrm{max}}`$ is shown on Figure 4. It can be seen on Fig. 4a. that the relative error of the first excited state also

converges to the values of $`TRE_{\mathrm{max}}`$ set up in advance of the calculations. The converged value of the relative error as function of $`TRE_{\mathrm{max}}`$ for the first excited as well as for the ground state is plotted on Fig. 4b. It is clear from the figure that there is a linear relationship between the converged value of the relative error and the truncation error, the fitted slope being 0.98. Fitting our results obtained for the various tests cases also with different $`M_{\mathrm{min}}`$ values, we have found that the slope was always between $`0.95`$ and $`1.1`$. Calculations in the $`m_s=\pm 1`$ spin sectors provided a faster convergence for the ground state, as expected. The residual splitting of the $`m_s=0,1,1`$ components of the triplet level was as low as $`10^{12}`$ a.u.

Calculations performed on the other test molecules with different number of basis states and for various values of $`M_{\mathrm{min}}`$ showed that the relative error scales to $`TRE_{\mathrm{max}}`$ independently of the number of orbitals, fraction of filled orbitals and the threshold level of the number of block states. Of course, the convergence gets slower for longer chain lengths and we usually needed 6–8 sweeps to gain an absolute accuracy of $`10^4`$ a.u. in the case of the CH2 molecule calculated with 57 orbitals.

From the technical point of view, one can start a DMRG calculation by setting $`TRE_{\mathrm{max}}`$ to $`10^3`$ and when the algorithm has converged (the energy is unchanged, the number of block states are unchanged, the slope of the density matrix remains the same ) $`TRE_{\mathrm{max}}`$ can be adjusted by an order of magnitude until the desired maximum value of the accuracy is reached. Using the calculated energy values and the truncation error obtained for various values of $`TRE_{\mathrm{max}}`$ (which is slightly below $`TRE_{\mathrm{max}}`$) the FCI energy can be estimated by Eq. (6). This equation contains three free parameters ($`E_{FCI},a,b`$) to determine from the fit. However, based on our results we can set the parameter $`a`$ to one. We have found that one can gain one to three orders of magnitude improvements in the error of the correlation energy by the extrapolation method and that fixing the parameter $`a`$ to one always provides an upper bound. In order to obtain a more accurate fit one needs more data points, thus $`TRE_{\mathrm{max}}`$ should be adjusted in even smaller steps, especially, if the calculations are carried out only up to a relative accuracy of $`10^5`$, but we have not done such analysis yet.

In case of solid state physics, chains with various lengths are calculated and the thermodynamic limit is extrapolated by the the so-called finite-size scaling method. Using our procedure one can improve the energy values obtained for a given length $`L`$ by two to three orders of magnitude, thus the overall performance of finite-size scaling procedure can be improved significantly.

### C Scaling of the number of block states

As we have shown, the number of block states depends on the structure of the reduced density matrix spectrum. Thus it is not possible to determine the scaling behavior of the maximum number of block states as a function of the number of orbitals and the fraction of filled orbitals in a rigorous way. On the other hand, in order to present a rough indication of computational resources used during our calculations we have we have collected the values of the maximum number of block states selected dynamically by our the method in Table II.

### D Other factors that affects the accuracy

It is important to note that our scaling results are obtained only for a proper ordering of the orbitals in the initial chain. We have found that for some cases the accuracy can be improved significantly if the HF levels were ordered with increasing energy (labeled by $`Ord_2`$ on Fig.5) while for other cases we had to ”mirror” the chains and placed orbitals occupied in the HF configuration to the center of the chain (labeled by $`Ord_1`$). A non-optimal ordering can in fact lead the method to be trapped by a local minimum. This situation is shown explicitly in Fig. 5 indicated by $`Ord_1`$. Even if $`M_{\mathrm{min}}`$ was almost tripled, the relative

error converged to the same local minimum, which, on the other hand, also supports our previous statements that $`M_{\mathrm{min}}`$ does not affect the final convergence significantly. Changing the ordering, we have found for $`Ord_2`$ that the algorithm has always converged to the value of $`TRE_{\mathrm{max}}`$. Studying the optimal ordering can be a major field of research. Chan et al.  has already suggested a procedure to optimize the ordering in a recently published paper. We have not analyzed their solution yet.

Another field of study can be the optimization of the superblock configuration. In our largest calculations for the half-filled case (18 electron in 18 orbitals) the number of selected block states grew up to 1500–1800 with sizes of the Hilbert space of the superblock configuration increasing beyond 1.000.000. In order to decrease the size of the Hilbert space we have derived an alternate protocol, modifying the superblock configuration as $`B_LB_R`$ in a similar way as was done by Xiang. We found a considerably worse performance for these calculations. We believe that in the future it can worthwhile analyzing the speed of convergence for various superblock configurations.

## V Summary

We have applied the momentum-space version of DMRG in quantum chemistry in order to study the accuracy of the method. Analyzing the eigenvalue spectrum of the reduced density matrix and based on our previous results obtained for real space DMRG, we have shown that it is possible to set up the accuracy of the method in advance of the calculation by dynamically controlling the truncation error and the number of block states. We have carried out a detailed QC-DMRG study of the molecules H2O, CH2, and F2 obtained with various basis sets in order to show that the relative error scales to the maximum threshold value of the truncation error that was fixed in advance of the calculation. We found that the linear relationship between the logarithm of the relative error and the logarithm of the maximum value of the truncation error is independent of the number of orbitals and the fraction of filled orbitals for the cases considered. Based on these results we have presented a novel approach to extrapolate the FCI energy, a method which could also improve the accuracy of the finite-size scaling method when $`k`$-DMRG is applied in solid state physics. We have addressed new problems related to the inaccuracy of starting block state configuration and presented solutions to achieve faster convergence and better stability of the target state.

The maximum number of block states that the algorithm selected out in the dynamic fashion was in the range of 1500–2000, the largest size of the Hilbert space related to the superblock Hamiltonian was 800.000–1.200.000, and the longest chains that we have studied contained 57 sites.

Although momentum is not a good quantum number if $`k`$-DMRG is applied in quantum chemistry, there are still a few remarks which might indicate why QC-DMRG method can work well in the field:

$``$ In most of the cases the calculations are carried out in the small $`U`$ limit known to converge fast.

$``$ The number of electrons is fixed for a given molecule. Therefore, doubling the length of the system will not imply in general keeping the fraction of filled orbitals fixed. Thus calculating a molecule with more basis states would mean longer chains but with lower filling value which usually has a better convergence.

$``$ The practical use of DMRG in quantum chemistry can open a route to active spaces well beyond today’s limits, yielding complete active space self-consistent field (CASSCF) solutions with a relative error of the correlation energy of the order of $`10^4`$ to $`10^5`$. This can be realized by a few thousand block states, which also expected to hold for longer chains as well. Therefore, we believe that 3000–4000 block state will provide satisfactory results for all the chain lengths and fillings which are of interest in the immediate future.

$``$ Although the structure of the Hamiltonian is very complicated, it is decomposed into several parts. This means that during the diagonalization step each component of the Hamiltonian can be applied on the wavefunction independently, therefore, the method is an excellent candidate for parallel computers.

Our source code was written in the the framework of the Matlab programming environment and the C++ code as well as the standalone code was produced by the Matlab compiler. Most of our numerical calculations were carried out on Athlon XP 1800+ processors under Linux and in some cases on a SGI 3000 machine of the local computer center. For the largest calculations comprising $`M`$=1700–2000 block states (F2 18/18) the program required 200–500 MB of RAM, running about 50–60 hours on Athlon XP 1800+ processor to achieve $`10^4`$-$`10^5`$ a.u. absolute accuracy. The scaling of computational time with the number of orbitals still can not be determined because of the development stage of our code, but as a rough indication it took some 15 hours for 8/24 chain and more than a week for the 6/57 case. The present stage of our code limited the number of block states around 2000, however, solving a few technical points we expect that the feasible $`M`$ can be increased significantly in the future.

###### Acknowledgements.

This research was supported in part by the Fonds der Chemischen Industrie and the Hungarian Research Fund(OTKA) Grant No. 30173 and 32231. Ö. L. also acknowledges the useful discussions with J. Sólyom and G. Fáth.


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# Quantum Strips on Surfaces 11footnote 1PREPRINT

## 1 Introduction

The theory of quantum waveguides constitutes a beautiful domain of mathematical physics in which one meets an interesting interaction of analysis and geometry. Recall that the configuration space $`\mathrm{\Omega }`$ of a waveguide is usually modelled by tubular neighbourhoods of infinite curves in $`^d`$, $`d=2,3`$ (quantum strips, tubes), or surfaces in $`^3`$ (quantum layers), while the dynamics is governed by the Laplace operator with Dirichlet boundary conditions. It is due to an admirable progress of mesoscopis physics that such models do really represent actual nanostructures which are produced in the laboratory nowadays. We refer to  for the physical background and references.

A common, particularly interesting property of these systems is that the curvature of the reference curve or surface may produce bound states of the Laplacian below the essential spectrum. This phenomenon was demonstrated first in a rigourous way by P. Exner and P. Šeba for curved strips in the plane, . Numerous subsequent studies improved their result and generalised it to space tubes. For more information and other spectral and scattering properties, see the review paper  and references therein. The evidently more complicated case of quantum layers was investigated quite recently in .

Up to this time, the ambient manifold of the quantum waveguide has been usually identified with a flat Euclidean space $`^d`$, $`d=2,3`$. This restriction is obviously due to the physical reasons, however, at least from the mathematical point of view, one may be interested equally in the situations when it is a general Riemannian manifold $`𝒜`$ of dimension $`d2`$. The principal interest of the present work is to initiate this study by considering the simplest non-trivial case, $`d=2`$, when the configuration space $`\mathrm{\Omega }`$ is a tubular neighbourhood of constant radius $`a>0`$ about an infinite curve $`\mathrm{\Sigma }`$ on a surface $`𝒜`$.

Let us describe the contents of the paper. The strip configuration space $`\mathrm{\Omega }`$ itself is properly defined in Section 2.1. Through all the paper, we suppose that the strip is globally parameterised by a system of geodesic coordinates based on the reference curve $`\mathrm{\Sigma }`$. In accordance with , we call them *Fermi coordinates*, although they had already been considered by C. F. Gauss. A comprehensive discussion of such a coordinate system has been given by F. Fiala, , in order to prove some isoperimetric inequalities; see also . A modern definition of Fermi coordinates of tubes about a submanifold of a general Riemannian manifold can be found in . We introduce them for our purposes in Section 2.2.

In Section 2.3, the Hamiltonian $`H`$ of our system is identified with the Friedrichs extension of the Laplacian, $`\mathrm{\Delta }`$ on $`L^2(\mathrm{\Omega })`$, which is expressed in Fermi coordinates and defined initially on $`C_0^{\mathrm{}}(\mathrm{\Omega })`$. The construction is based on the quadratic-form approach of \[4, Chap. 6\]. Two trivial classes of quantum strips are then mentioned in Section 2.4. If the curvature of the ambient space is identically equal to zero on $`\mathrm{\Omega }`$, the strip is called *flat* and the spectrum of $`H`$ coincides with the spectrum of strips in the plane, . A generalisation of straight strips in the plane is represented by *geodesic* strips, for which the reference curve is in addition a geodesic. In that case, we find that the spectrum is the interval $`[\kappa _1^2,\mathrm{})`$, where $`\kappa _1:=\pi /(2a)`$.

Section 3 is devoted to a heuristic analysis of of the Hamiltonian $`H`$. Using a unitary transformation, it can be identified with a Schrödinger-like operator with a potential expressed by means of the metric of $`\mathrm{\Omega }`$. The latter operator acquires a very instructive form in the formal limit when the width of the strip tends to zero. In particular, we reveal an effective potential which is given by a combination of curvatures of $`\mathrm{\Sigma }`$ and $`𝒜`$. The result is compared with the case of strips in the plane and used as a motivation for the spectral analysis of $`H`$ in the subsequent sections.

In Section 4, we localise the essential spectrum under the assumption that the strip is *asymptotically geodesic* in a suitable sense. Using a Neumann bracketing argument together with the minimax principle, we find in Theorem 1 that the threshold of $`\sigma _{\mathrm{ess}}(H)`$ is then bounded from below by $`\kappa _1^2`$.

Section 5 is devoted to the analysis of the spectrum below the energy $`\kappa _1^2`$. Using a variational technique standard in the theory of quantum waveguides, we find two sufficient conditions which guarantee that this part of spectrum is not empty, *cf* Theorems 2 and 3. These conditions require that the strip is non-negatively curved in an integral sense; see (21) for the precise meaning of the statement. Combining these results with Theorem 1, we arrive at Corollary 1 which contains the main result of this paper concerning the existence of a non-trivial discrete spectrum in quantum strips.

Since the condition (21) is clearly satisfied for non-negatively curved strips, this situation is investigated in detail in Section 6. We simplify some assumptions, we have put on the geometry of $`\mathrm{\Omega }`$, and sum up the spectral results in Theorem 4. Apart from a significant generalisation, it recovers and revisits the known results for the quantum strips in the plane.

To the best of our knowledge, it is for the first time when the spectrum of a curved strip embedded in a non-trivial manifold has been investigated. An exception is the paper , where I. J. Clark and A. J. Bracken deal with a special class of quantum strips in $`^3`$, which are made up from segments perpendicular to an infinite space curve $`\mathrm{\Sigma }`$. They introduce the Hamiltonian in a formal way, derive the effective potential mentioned above and make some conjectures on the influence of the torsion of $`\mathrm{\Sigma }`$ on the spectrum, however, do not perform any spectral analysis itself. Actually, their paper is a preliminary to , where bound states in space quantum waveguides with torsion are investigated. The strip of  is a part of a *ruled* surface $`𝒜`$ based on $`\mathrm{\Sigma }`$; we examine this situation briefly in Section 7.

We conclude the paper by Section 8, where some open problems and directions of a future research are mentioned. A particularly interesting question concerns possible applications to physics.

## 2 Preliminaries

### 2.1 Definitions

Let $`𝒜`$ be a non-compact two-dimensional Riemannian manifold of class $`C^2`$ and let $`K`$ denote its Gauss curvature. We require that $`K`$ is a continuous function on $`𝒜`$, which holds if $`𝒜`$ is of class $`C^3`$ or if it is embedded in $`^3`$. Even if it is not necessary for our construction, we shall assume that $`𝒜`$ is geodesically complete.

Let $`\mathrm{\Sigma }`$ be a simple, infinite curve of class $`C^2`$ embedded in $`𝒜`$ and let $`k`$ denote its curvature. (We do not require that $`𝒜`$ is embedded in $`^3`$, however, if it is that case, $`k`$ means the geodesic curvature of $`\mathrm{\Sigma }`$.) We may assume that $`\mathrm{\Sigma }`$ is given by the image of the mapping $`p:𝒜`$ such that $`|p^{}|=1`$. It represents the $`C^2`$-parameterisation of the curve by its arc length. We note that $`k`$ is a continuous function on $`\mathrm{\Sigma }`$.

Let $`a>0`$ and $`I:=(a,a)`$. The strip $`\mathrm{\Omega }`$ of width $`2a`$ is defined as the $`a`$-tubular neighbourhood of $`\mathrm{\Sigma }`$ in $`𝒜`$:

$$\mathrm{\Omega }:=\left\{x𝒜\right|dist(x,\mathrm{\Sigma })<a\}.$$
(1)
As usual, the distance $`dist(x,\mathrm{\Sigma })`$ means here the length of the minimal geodesic joining $`x`$ with $`\mathrm{\Sigma }`$. We want to introduce the Laplacian in $`\mathrm{\Omega }`$ and investigate its spectrum. Our strategy is to map the curved strip (1) onto the straight one, $`\mathrm{\Omega }_0:=\times I`$, by the use of Fermi coordinates which are defined in the following subsection.

### 2.2 Fermi Coordinates

We denote by $`T_x𝒜`$ the tangent space to $`𝒜`$ at $`x𝒜`$ and recall that the exponential map, $`\mathrm{exp}_x:T_x𝒜𝒜`$, is the identification $`t\gamma _t(1)`$, where $`\gamma _t`$ is the unique geodesic (parameterised by arc length) in $`𝒜`$ with $`\gamma _t(0)=x`$ and $`\gamma _t^{}(0)=t`$. We define

$$:^2𝒜:\left\{(s,u)\mathrm{exp}_{p(s)}\left(un(s)\right)\right|nN_p\mathrm{\Sigma }\},$$
(2)
where $`N_p\mathrm{\Sigma }`$ denote the orthogonal complement of $`T_p\mathrm{\Sigma }`$ in $`T_p𝒜`$, and always assume that

$`:\mathrm{\Omega }_0\mathrm{\Omega }`$ is a diffeomorphism for some $`a>0`$.

Then the inverse of $``$ determines the system of Fermi “coordinates” $`(s,u)`$ and one has

$$\mathrm{\Omega }=(\mathrm{\Omega }_0).$$
(3)
###### Remark 1.

Hereafter we shall use the standard component notation of tensor analysis with the range of indices being $`1,2`$ and associate them with Fermi coordinates via the identification, $`(1,2)(s,u)`$. The partial derivatives will be denoted by commas. From now on the curvature $`K`$ shall be considered as a function of Fermi coordinates $`(s,u)`$; $`k`$ is a function of $`s`$.

The metric tensor of $`\mathrm{\Omega }`$ in Fermi coordinates is given by $`G_{ij}:=_{,i},_{,j}`$, where “$`,`$” denotes the inner product induced by the Riemannian metric on $`𝒜`$. Note that $`s(s,u)`$ traces the curves parallel to $`\mathrm{\Sigma }`$ at a fixed distance $`|u|`$ and that the curve $`u(s,u)`$ is a unit-speed geodesic orthogonal to $`\mathrm{\Sigma }`$ for any fixed $`s`$. The generalised Gauss Lemma, \[15, Sec. 2.4\], implies that these curves meet orthogonally and one arrives at the diagonal form of the metric tensor

$$(G_{ij})=\left(\begin{array}{cc}f(s,u)^2& 0\\ 0& 1\end{array}\right).$$
(4)
According to , the function $`f`$ is continuous and has continuous partial derivatives $`f_{,u}`$, $`f_{,uu}`$ satisfying the Jacobi equation

$$f_{,uu}+Kf=0\text{with}\begin{array}{cc}\hfill f(,0)& =1,\hfill \\ \hfill f_{,u}(,0)& =k.\hfill \end{array}$$
(5)
The determinant of the metric tensor, $`G:=det(G_{ij})=f^2`$, defines through $`d\mathrm{\Omega }:=G(s,u)^{\frac{1}{2}}dsdu`$ the surface element of the strip.

###### Remark 2.

If $`\mathrm{\Sigma }`$ was a compact curve, then the condition $`𝖧1`$ could always be achieved for sufficiently small $`a`$. Recall also that the same holds true for infinite strips in the plane if one assumes in addition that $`\mathrm{\Omega }`$ does not overlap, . In our case, the situation is analogous. The inverse function theorem implies that $`:\mathrm{\Omega }_0\mathrm{\Omega }`$ is a local diffeomorphism provided $`f`$ is uniformly strictly positive and bounded, *cf* posterior assumption $`𝖧2`$. This can be achieved for $`a`$ small enough because $`f(,0)=1`$. The condition $`𝖧1`$ will be then fulfilled globally if we do not allow in addition an overlapping of the strip.

We needed the ambient manifold $`𝒜`$ just in order to define the strip by means of (1) or (3). Once the construction is over, we may forget about the rest of $`𝒜`$ and consider its part $`\mathrm{\Omega }`$ only. It will be our configuration space. Note that the closer $`\overline{\mathrm{\Omega }}`$ is a manifold with boundary.

### 2.3 Hamiltonian

After geometric preliminaries, let us define the Hamiltonian of our system. We consider a non-relativistic quantum particle within the two-dimensional region $`\mathrm{\Omega }`$ of impenetrable boundary. As usual, we put $`\mathrm{}^2/(2m)=1`$, where $`\mathrm{}`$ denotes Planck’s constant and $`m`$ the mass of the particle. Then the Hamiltonian could be identified with the Laplace operator, $`\mathrm{\Delta }`$ on $`L^2(\mathrm{\Omega })`$, with an appropriate domain of functions which vanish on $`\mathrm{\Omega }`$. However, we proceed differently and always understand this Laplacian in the generalised (form) sense.

In detail, using Fermi coordinates, we shall identify the Hilbert space $`L^2(\mathrm{\Omega })`$ with $`:=L^2(\mathrm{\Omega }_0,d\mathrm{\Omega })`$. Let us consider the quadratic form on $``$ given by

$$Q(\psi ,\varphi ):=(\psi _{,i},G^{ij}\varphi _{,j})_{},DomQ:=W_0^{1,2}(\mathrm{\Omega }_0,d\mathrm{\Omega }),$$
(6)
where $`(G^{ij})`$ is the inverse of $`(G_{ij})`$. Assuming that the metric is uniformly elliptic in the sense that the condition

$`c_\pm >0(s,u)\mathrm{\Omega }_0:c_{}f(s,u)c_+`$

is valid, it follows that the form $`Q`$ is non-negative and closed on its domain. Consequently, there exists a non-negative self-adjoint operator $`H`$ associated to $`Q`$ which satisfies $`DomHDomQ`$. It will be our Hamiltonian. We refer to \[4, Chap. 6\] for more details and proofs concerning the above construction.

###### Remark 3.

Although $`H`$ is formally equal to the operator $`G^{\frac{1}{2}}_iG^{\frac{1}{2}}G^{ij}_j`$, *ie* the Laplacian, $`\mathrm{\Delta }`$, expressed in Fermi coordinates, we shall be particularly concerned not to assume that the metric is differentiable. If, however, the metric is sufficiently smooth then the operator $`H`$ is indeed given by this expression with Dirichlet boundary conditions in the classical sense. We stress that under our assumptions, $`f`$ is only continuous w.r.t. $`s`$.

### 2.4 Flat and Geodesic Strips

Assume that the strip is *flat* in the sense that the curvature $`K`$ is equal to zero everywhere on $`\mathrm{\Omega }`$, $`K0`$. Then the Jacobi equation (5) has the exact solution

$$f(s,u)=1+uk(s).$$
(7)
This is a well-known result for the strips in the plane, however, we note that the same holds as well for the strips on cylinders, on surfaces of the shape of a corrugated iron, *etc*. Since the Hamiltonian is expressed via the metric which depends on $`f`$ only, we may immediately adapt to the flat strips all the results which has been previously derived for the quantum strips in the plane, . In particular, the discrete spectrum will always exist as soon as the strip is non-trivially curved, $`k0`$, and asymptotically straight, $`k\stackrel{}{}0`$.

On the contrary, if (in addition to $`K0`$) the reference curve is a geodesic, $`k0`$, then the function $`f`$ equals $`1`$ identically, and therefore

$$H=H_0:=\mathrm{\Delta }_D^{\mathrm{\Omega }_0}\text{on}L^2(\mathrm{\Omega }_0).$$

Consequently, the discrete spectrum is empty and

$$\sigma (H_0)=\sigma _{\mathrm{ess}}(H_0)=[\kappa _1^2,\mathrm{}),$$
(8)
where $`\kappa _1^2`$ denotes the first eigenvalue of the Dirichlet Laplacian on the transverse section, $`\mathrm{\Delta }_D^I`$. These systems generalises the straight strips in the plane and will be called here *geodesic*. We will use them as a comparative class of quantum strips whose spectrum is known explicitly.

The operator $`\mathrm{\Delta }_D^I`$ occurs often in the present work. We note that it is nothing else than the quantum Hamiltonian of the one-dimensional infinite square well of width $`2a`$. In what follows we shall use its family of eigenfunctions $`\{\chi _n\}_{n=1}^{\mathrm{}}`$ which is given by

$$\chi _n(u):=\{\begin{array}{cc}\sqrt{\frac{1}{a}}\mathrm{cos}\kappa _nu\hfill & \text{if }n\text{ is odd},\hfill \\ \sqrt{\frac{1}{a}}\mathrm{sin}\kappa _nu\hfill & \text{if }n\text{ is even},\hfill \end{array}$$
(9)
where $`\kappa _n^2:=(\kappa _1n)^2`$ with $`\kappa _1:=\pi /(2a)`$ are the corresponding eigenvalues. The ground-state $`\chi _1`$ will be very important for us because it represents a generalised eigenvector of the geodesic strip corresponding to the threshold of the essential spectrum (8).

## 3 Motivation

This part is devoted to heuristic considerations in order to motivate the spectral analysis of the Hamiltonian in the following sections. It is possible, but beyond the scope of this paper, to examine the conditions under which the thin-width limit process below is justified. Since we use it just for motivation purposes, we shall do the limit in a formal way only. To this end (but only through this section!), we shall assume that $`f`$ is an analytic function.

Let us recall first the observation which initiated the attempts to prove the existence of bound states in quantum strips in the plane, *cf* . The Hamiltonian of such a strip is unitarily equivalent to a Schrödinger-like operator with a potential expressed by means of the curvature $`k`$ of the reference curve and the transverse coordinate $`uI`$. Making formally the thin-width limit, $`a0`$, in the expression for the the transformed Hamiltonian, the potential becomes equal to $`k^2/4`$. The latter always represents an *attractive* interaction as soon as the strip is non-trivially curved, $`k0`$, and asymptotically straight, $`k\stackrel{}{}0`$. Consequently, the limit operator possesses bound states below its essential spectrum. As we have mentioned in the introduction, one proves that these bound states “survive” also in the actual quantum strips of non-zero widths.

In order to find the effective potential in our situation, we introduce the unitary transformation $`U:L^2(\mathrm{\Omega }_0)`$ given by $`\psi G^{\frac{1}{4}}\psi `$, which leads to

$$\stackrel{~}{H}:=UHU^1=G^{\frac{1}{4}}_iG^{\frac{1}{2}}G^{ij}_jG^{\frac{1}{4}}.$$
(10)
Commuting $`G^{\frac{1}{4}}`$ with the gradient components, we cast this operator into a form which has a simpler kinetic part but contains a potential,

$$\stackrel{~}{H}=_iG^{ij}_j+V\text{with}V:=(G^{ij}J_{,j})_{,i}+J_{,i}G^{ij}J_{,j},$$
(11)
where $`J:=\mathrm{ln}G^{\frac{1}{4}}`$. This expression is valid for any smooth metric $`G_{ij}`$. Employing the particular form (4) of our metric tensor together with the Jacobi equation (5), we get

$$V=\frac{1}{f^2}\left[\frac{1}{2}\frac{f_{,ss}}{f}\frac{5}{4}\left(\frac{f_{,s}}{f}\right)^2\right]\frac{1}{2}K\frac{1}{4}\left(\frac{f_{,u}}{f}\right)^2.$$
(12)
To make the limit when the width of the strip, $`2a`$, tends to zero, we note first that the function $`f`$ admits, as a solution of (5), the following asymptotic expansion w.r.t. $`u`$:

$$f(s,u)=1+uk(s)\frac{1}{2}u^2K(s,0)+r(s,u),$$
(13)
where the remainder $`r`$ is $`𝒪(u^3)`$ for any fixed $`s`$. Putting this expansion into (12) and (11), and making the limit $`u0`$ in the expression for $`V`$ and $`G^{ij}`$, we see that, up to higher order terms in $`uI`$, the operator $`\stackrel{~}{H}`$ decouples formally into the direct sum of the operators

$$\mathrm{\Delta }^{}+V_{\mathrm{eff}}\text{on}L^2()\text{and}\mathrm{\Delta }_D^I\text{on}L^2\left(I\right),$$
(14)
where

$$V_{\mathrm{eff}}(s):=\frac{1}{4}k(s)^2\frac{1}{2}K(s,0).$$
(15)
The first term in $`V_{\mathrm{eff}}`$ is identical with the effective potential for the thin strips in the plane, while the second one reflects the fact that our strip is in addition embedded in a curved manifold now.

Assume that the curvatures $`k`$ and $`K`$ vanish at the infinity of the strip. In distinction to the planar case, the potential (15) may not represent an attractive interaction for any non-trivially curved strip. (For, it suffices to consider the strip constructed over a geodesic, $`k0`$, on a surface of negative curvature.) Nevertheless, if the curvature $`K`$ is, say, non-negative (and $`k0`$ provided $`K0`$), then the potential $`V_{\mathrm{eff}}`$ always represents an attractive interaction. Consequently, the direct sum of the limit operators of (14) possesses bound states below its essential spectrum. The aim of this paper is to state an analogous sufficient condition which guarantees the existence of a non-trivial discrete spectrum for the actual Hamiltonian $`H`$ of the strips of non-zero widths.

To conclude this section, we stress again that the thin-width-limit procedure we have used to derive the operators (14) and the effective potential (15) of thin strips is formal only. (One reason is that the transverse operator $`\mathrm{\Delta }_D^I`$ gives rise to infinite normal oscillations as $`a0`$.) Nevertheless, we note that a similar thin-neighbourhood limit was performed rigourously by R. Froese and I. Herbst, , in efforts to treat the time evolution around a compact $`n`$-dimensional submanifold of $`^{n+m}`$, $`m1`$. There the confinement was realised by a harmonic potential transverse to the manifold and the limit was carried out by means of a dilation procedure followed by averaging in the normal direction. The situation when $`^{n+m}`$ is replaced by a Riemannian manifold of the same dimension was treated formally in ; there one can also recover the effective potential (15).

## 4 Essential Spectrum

In Section 2.4, we have seen that the essential spectrum of a geodesic strip ($`k,K0`$) starts by the first eigenvalue $`\kappa _1^2`$ of the transverse operator $`\mathrm{\Delta }_D^I`$. Since the metric tensor is the identity matrix ($`f1`$) in this case and the essential spectrum is determined by the behaviour of the metric at infinity only, we expect that the same will hold true if a curved quantum strip behaves like a geodesic strip *asymptotically* in the sense

$`f\stackrel{}{}1.`$

By the symbol “$`\stackrel{}{}`$” we mean precisely the limit as $`s_0`$ tends to $`+\mathrm{}`$ from the supremum over $`(s,u)\mathrm{\Omega }_0\mathrm{\Omega }_{0,\mathrm{int}}`$, where $`\mathrm{\Omega }_{0,\mathrm{int}}:=(s_0,s_0)\times I`$.

###### Remark 4.

Note that the assumption $`𝖧3`$ together with $`𝖧1`$ implies the condition $`𝖧2`$ for any half-width less than $`a`$. In detail, since $`f`$ is continuous it is bounded locally, and cannot be equal to $`0`$ on $`\mathrm{\Omega }_0`$ because of $`𝖧1`$. The asymptotic assumption $`𝖧3`$ then controls the uniform behaviour of $`f`$ at infinity.

###### Theorem 1.

Assume $`𝖧1`$, $`𝖧2`$, and suppose that the strip is asymptotically geodesic, $`𝖧3`$. Then

$$inf\sigma _{\mathrm{ess}}(H)\kappa _1^2.$$

###### Proof:.

The idea is inspired with the proof of Theorem 4.1 in . Let $`s_0>0`$, be $`\mathrm{\Omega }_{0,\mathrm{int}}`$ as above and define $`\mathrm{\Omega }_{0,\mathrm{ext}}:=\mathrm{\Omega }_0\mathrm{\Omega }_{0,\mathrm{int}}`$. The images of $`\mathrm{\Omega }_{0,\mathrm{int}}`$ and $`\mathrm{\Omega }_{0,\mathrm{ext}}`$ by the mapping $``$ divide the strip $`\mathrm{\Omega }`$ into an interior and exterior part, respectively. Imposing the Neumann boundary condition at the common boundary of the two parts, $`s=s_0`$, we arrive at the decoupled Hamiltonian $`H^N=H_{\mathrm{int}}^NH_{\mathrm{ext}}^N`$. More precisely, it is obtained as the operator associated with the quadratic form $`Q^N`$ acting as (6), however, with the domain $`DomQ^N:=DomQ_{\mathrm{int}}^NDomQ_{\mathrm{ext}}^N`$, where

$$DomQ_\omega ^N:=\left\{\psi W^{1,2}(\mathrm{\Omega }_{0,\omega },d\mathrm{\Omega })\right|\psi (,\pm a)=0\},\omega \{\mathrm{int},\mathrm{ext}\}.$$

The corresponding quadratic forms $`Q_\omega ^N`$ act like $`Q`$, however, on appropriately restricted Hilbert spaces $`_\omega :=L^2(\mathrm{\Omega }_{0,\omega },d\mathrm{\Omega })`$. Since $`HH^N`$ and the spectrum of $`H_{\mathrm{int}}^N`$ is purely discrete, \[4, Chap. 7\], the minimax principle, \[24, Sec. XIII. 1\], gives the estimate

$$inf\sigma _{\mathrm{ess}}(H)inf\sigma _{\mathrm{ess}}(H_{\mathrm{ext}}^N)inf\sigma (H_{\mathrm{ext}}^N).$$

Hence it is sufficient to find a lower bound on $`H_{\mathrm{ext}}^N`$. However, by virtue of (6) and (4), we have for all $`\psi DomQ_{\mathrm{ext}}^N`$:

$`Q_{\mathrm{ext}}^N[\psi ]\psi _{,u}_{_{\mathrm{ext}}}^2\left(\underset{\mathrm{\Omega }_{0,\mathrm{ext}}}{inf}G^{\frac{1}{2}}\right)\psi _{,u}_{L^2(\mathrm{\Omega }_{0,\mathrm{ext}})}^2`$
$`\left(\underset{\mathrm{\Omega }_{0,\mathrm{ext}}}{inf}G^{\frac{1}{2}}\right)\kappa _1^2\psi _{L^2(\mathrm{\Omega }_{0,\mathrm{ext}})}^2\left(\underset{\mathrm{\Omega }_{0,\mathrm{ext}}}{inf}G^{\frac{1}{2}}\right)\left(\underset{\mathrm{\Omega }_{0,\mathrm{ext}}}{sup}G^{\frac{1}{2}}\right)^1\kappa _1^2\psi _{_{\mathrm{ext}}}^2.`$
In the third inequality, we have used the bound $`\mathrm{\Delta }_D^I\kappa _1^2`$. The obtained estimate on $`Q_{\mathrm{ext}}^N`$ is valid for any metric of the block form (4) even if the function $`f`$ is replaced by a matrix. However, here we have $`G^{\frac{1}{2}}=f`$ and the infimum and supremum tend to $`1`$ as $`s_0\mathrm{}`$ by the assumption $`𝖧3`$. The claim then easily follows by the fact that $`s_0`$ can be chosen arbitrarily large. ∎

###### Remark 5.

This threshold estimate is sufficient for the subsequent investigation of the discrete spectrum which is our goal in this paper. In order to prove the opposite estimate, one may employ a Dirichlet bracketing argument instead of the Neumann one we have used. Next, to show that all energies above $`\kappa _1^2`$ belong to the spectrum, one has to construct an appropriate Weyl sequence. This can be done under an assumption stronger than $`𝖧3`$ which involves derivatives of $`f`$ as well.

## 5 Discrete Spectrum

The aim of this section is to prove two conditions sufficient for the Hamiltonian to have a non-empty spectrum below $`\kappa _1^2`$. Since we have shown that the essential spectrum does not start below this value for the asymptotically geodesic strips, the conditions yields immediately the existence of curvature-induced bound states. The proofs here are based on the variational idea of finding a trial function $`\psi `$ from the form domain of $`H`$ such that

$$\stackrel{~}{Q}[\psi ]:=Q[\psi ]\kappa _1^2\psi _{}^2<0.$$
(16)
The idea which goes back to J. Goldstone and R. L. Jaffe, , is to construct a trial function by deforming $`\chi _1`$ of (9), which represents a generalised eigenfunction of energy $`\kappa _1^2`$ for the geodesic strip. In particular, if the strip is geodesic, then $`\stackrel{~}{Q}[\chi _1]=0`$. The latter has to be understood in a generalised sense because $`\chi _1`$ is not integrable w.r.t. $`s`$ and as such it does not belong to $`DomQ`$. Let us use this function in the curved case. We start with a formal calculation:

$`\stackrel{~}{Q}[\chi _1]`$ $`=`$ $`(\chi _{1,s},f^1\chi _{1,s})+(\chi _{1,u},f\chi _{1,u})\kappa _1^2(\chi _1,f\chi _1)`$ (17)
$`=`$ $`(\chi _1,f_{,u}\chi _{1,u})=\frac{1}{2}(\chi _1,f_{,uu}\chi _1)=\frac{1}{2}(\chi _1,Kf\chi _1),`$
where the inner product is in the Hilbert space $`L^2(\mathrm{\Omega }_0)`$. The first equality is the definition of $`Q`$ and $`_{}`$, in the second one we have used the fact that $`\chi _1`$ does not depend on $`s`$ and integrated by parts w.r.t. $`u`$, in the third one we have integrated by parts once more, and the last equality follows by (5). The resulting integral will be well defined if we assume

$`KL^1(\mathrm{\Omega }_0,d\mathrm{\Omega }).`$

Hence we obtain immediately

###### Theorem 2.

Assume $`𝖧1`$, $`𝖧2`$, $`𝖧4`$, and suppose that

$$(\chi _1,K\chi _1)_{}>0.$$
(18)
Then

$$inf\sigma (H)<\kappa _1^2.$$

###### Proof:.

It remains to regularise $`\chi _1`$ in such a way that the formal result (17) would be justified in a limit. For any $`n\{0\}`$, we define $`\psi _n:=\phi _n\chi _1`$, where, for example,

$$\phi _n(s):=\{\begin{array}{cc}1\hfill & \text{if}|s|[0,n),\hfill \\ (2n|s|)/n\hfill & \text{if}|s|[n,2n),\hfill \\ 0\hfill & \text{if}|s|[2n,\mathrm{}).\hfill \end{array}$$

Although $`\psi _n`$ is not smooth, it is continuous and as such it as an admissible trial function from $`DomQ`$. Since the variables $`(s,u)`$ are separated in $`\psi _n`$, we arrive easily at

$$\stackrel{~}{Q}[\psi _n]=(\psi _{n,s},f^1\psi _{n,s})\frac{1}{2}(\psi _n,Kf\psi _n),$$
(19)
where the first term vanishes as $`n\mathrm{}`$ because

$$0<(\psi _{n,s},f^1\psi _{n,s})c_{}^1\phi _n^{}_{L^2()}^2=\frac{2c_{}^1}{n}.$$

We have employed here $`𝖧2`$ and the normalisation of $`\chi _1`$. Since $`\phi _n1`$ point-wise as $`n\mathrm{}`$ and $`K`$ is supposed to be integrable, the second term in (19) converges to the negative integral of (17) by the dominated convergence theorem. Consequently, there exists a fixed $`n_0`$ such that $`\stackrel{~}{Q}[\psi _{n_0}]`$ is negative and the proof is finished. ∎

It may not be easy to verify the sufficient condition (18) for a given ambient surface $`𝒜`$ and reference curve $`\mathrm{\Sigma }`$. Nevertheless, it is clear that it holds true for any strip of positive curvature. On the other hand, the condition is not satisfied for the strips in the plane where, however, it is well known that any non-trivial curvature of $`\mathrm{\Sigma }`$ pushes the spectrum of $`H`$ below the energy $`\kappa _1^2`$. The following result shows that the same holds true for a more general class of quantum strips, including the flat case too.

###### Theorem 3.

Assume $`𝖧1`$, $`𝖧2`$, $`𝖧4`$, and suppose that

$$(\chi _1,K\chi _1)_{}=0.$$
(20)
If $`K0`$, we require in addition that $`k0`$. Then

$$inf\sigma (H)<\kappa _1^2.$$

###### Proof:.

Let us start with formal considerations. By virtue of (17), the condition (20) implies that $`\stackrel{~}{Q}[\chi _1]=0`$. It is the result which one obtains for the strips in the plane. There the usual strategy is to deform slightly the function $`\chi _1`$ on a curved part of the strip in order to obtain a negative value of the functional $`\stackrel{~}{Q}`$. In particular, let $`\epsilon `$ and there exist a function $`\varphi `$ of a compact support in $`\mathrm{\Omega }_0`$ such that it belongs to $`DomQ`$ and $`\stackrel{~}{Q}(\varphi ,\chi _1)`$ is not equal to zero. Writing

$$\stackrel{~}{Q}[\chi _1+\epsilon \varphi ]=\stackrel{~}{Q}[\chi _1]+2\epsilon \stackrel{~}{Q}(\varphi ,\chi _1)+\epsilon ^2\stackrel{~}{Q}[\varphi ],$$

and since the first term at the r.h.s. equals zero, we can choose $`\epsilon `$ sufficiently small and of a suitable sign so that the sum of the last two terms is negative. The result is then justified by using the mollifier $`\phi _n`$ from the proof of the previous theorem in order to regularise $`\chi _1`$. Since the function $`\phi _n`$ equals one on an interval growing as $`n\mathrm{}`$ and $`\varphi `$ is of a compact support, we can take $`n`$ sufficiently large so that $`\stackrel{~}{Q}(\varphi ,\phi _n\chi _1)`$ does not depend on $`n`$. Hence it suffices to find an appropriate function $`\varphi `$ which verifies the above properties.

If $`K0`$, we take $`\varphi (s,u):=j(s,u)^2\chi _1^{}(u)`$, where $`j`$ is a non-zero infinitely smooth function with a compact support on a region in $`\mathrm{\Omega }_0`$ where $`f_{,u}`$ does not change sign and it is not identically zero. Such a region surely exists because $`f_{,u}`$ is a continuous function satisfying (5). Then

$$\stackrel{~}{Q}(\varphi ,\chi _1)=(j\chi _1^{},f_{,u}j\chi _1^{})0.$$

If $`K0`$, we take $`\varphi (s,u):=j(s)^2u\chi _1(u)`$, where $`j`$ is a non-zero infinitely smooth function with a compact support on an interval in $``$ where $`k`$ does not change sign and it is not identically zero. Then

$$\stackrel{~}{Q}(\varphi ,\chi _1)=\frac{1}{2}(j\chi _1,f_{,u}j\chi _1)=(j,kj)_{L^2()}\overline{)}=0,$$

where we have used the explicit form (7) of $`f`$ for the flat strips. ∎

###### Remark 6.

If $`K0`$, we have already mentioned that the idea of the proof belongs to . Nevertheless, the deformation is not given explicitly there. An explicit deformation function is used in , however, we have not used it here because it would require an extra condition on the regularity of $`f`$. Our trial function is inspired with ; see also \[8, Thm. 5.1\].

An immediate consequence of Theorems 1, 2 and 3 is the following

###### Corollary 1.

Assume $`𝖧1`$, $`𝖧2`$, $`𝖧3`$, $`𝖧4`$, and suppose that

$$(\chi _1,K\chi _1)_{}0.$$
(21)
If $`K0`$, we require in addition that $`k0`$. Then

$$\sigma _{\mathrm{disc}}(H)\mathrm{},$$

*ie*, there exists at least one isolated eigenvalue of finite multiplicity situated below $`\kappa _1^2`$.

## 6 Non-Negative Curvature

Since the condition (21) is clearly satisfied for non-negatively curved strips, we shall suppose that $`K0`$ through all this section and investigate this situation in detail. Since the integral $`(\chi _1,K\chi _1)_{}`$ is always well defined, we may not assume the assumption $`𝖧4`$. This includes to use the monotone convergence theorem instead of the dominated one we have used in the proofs of Theorems 2 and 3.

An integration of the Jacobi equation (5) yields the following identity

$$(s,u)\mathrm{\Omega }_0:f_{,u}(s,u)=k(s)_0^uK(s,\xi )f(s,\xi )d\xi .$$
(22)
Since $`K`$ is non-negative, we have immediately

$$f(s,u)1+uk(s).$$
(23)
Let $`ak_{\mathrm{}}<1`$. Putting the inequality (23) into (22), we get an opposite bound

$$f(s,u)1+uk(s)\frac{1}{2}u^2\left(1+\frac{1}{3}uk(s)\right)\underset{\xi I}{sup}K(s,\xi ).$$
(24)
It follows from (23) and (24) that the condition $`𝖧2`$ can always be achieved for bounded curvatures and $`a`$ small enough. More specifically, a condition on the half-width is expressed by means of the following inequality

$$\frac{1}{6}a^2K_{\mathrm{}}+\frac{2}{3ak_{\mathrm{}}}<\mathrm{\hspace{0.17em}1}.$$
(25)
(The supremum norm of $`K`$ is taken over the strip only.) We note that the condition $`ak_{\mathrm{}}<1`$ is a usual assumption in the theory of quantum strips in the plane, while the presence of $`K`$ in (25) is due to the curved ambient space $`𝒜`$.

Furthermore, it is clear from (23) and (24) that the asymptotic condition $`𝖧3`$ is satisfied if we assume

$`k\stackrel{}{}0\text{and}K\stackrel{}{}0.`$

We refer to the beginning of Section 4 for the exact definition of “$`\stackrel{}{}`$”. The first limit is the usual assumption on the asymptotic straightness of the strips in the plane, while the second requires that the surface $`\mathrm{\Omega }`$ is asymptotically flat. The latter restricts the asymptotic behaviour of the ambient space $`𝒜`$.

Finally, we remind that also the basic assumption $`𝖧1`$ can always be achieved for sufficiently small $`a`$ if one assumes in addition that the strip does not overlap, *cf* Remark 2. Summing up the above considerations together with the results of the precedent sections, we conclude by

###### Theorem 4.

Let $`\mathrm{\Omega }`$ be a strip of non-negative curvature, $`K0`$, which does not overlap and satisfies the condition *(25)* together with $`ak_{\mathrm{}}<1`$. If it is not a geodesic strip, $`k0`$ or $`K0`$, then $`inf\sigma (H)<\kappa _1^2.`$ If it is in addition an asymptotically geodesic strip, $`𝖧3^{}`$, then the essential spectrum starts above $`\kappa _1^2`$ and $`H`$ has at least one isolated eigenvalue of finite multiplicity.

This theorem generalises the known results for strips in the plane, , which are a particular case of the flat strips, $`K0`$. Moreover, the condition which enables us to localise the essential spectrum is weaker in the sense that it does not contain derivatives of the curvature $`k`$ of the reference curve. However, the most important generalisation concerns the quantum strips on non-trivially curved manifolds with a positive curvature. An instructive example in $`^3`$ is given by the infinite strips on the paraboloid of revolution.

## 7 Ruled Strips

In Section 2.4, we have found an explicit form of the metric (4) in Fermi coordinates for the flat strips which represent a trivial situation ($`K0`$). In general, however, it is not at all an easy problem to find $`f`$ because it requires to determine the geodesics orthogonal to the reference curve $`\mathrm{\Sigma }`$ and integrate the Jacobi equation (5) over these geodesics. Nevertheless, there is a non-trivial class of strips in $`^3`$ where the metric is easy to calculate. For, consider the strip $`\mathrm{\Omega }`$ constructed by segments orthogonal to a space curve $`\mathrm{\Sigma }`$. Such a strip is a part of a *ruled* surface $`𝒜`$ based on $`\mathrm{\Sigma }`$, \[20, Def. 3.7.4\]. As we have mentioned in the introduction, the Hamiltonian $`H`$ of a quantum particle in the ruled strips had already been investigated in . The aim of the present paper is just to derive another expression for $`f`$, which suits better to our approach, and discuss some properties of $`H`$. A more detailed spectral analysis of the ruled strips will be discussed elsewhere.

Let $`\mathrm{\Sigma }`$ be a simple, infinite curve of class $`C^3`$ in $`^3`$ and $`p:^3`$ be its parameterisation by the arc length $`s`$. We assume that the set $`\{\dot{p},n,b\}`$, where $`n`$ and $`b`$ are the unit normal and binormal vectors, respectively, is well defined and forms a right-handed Frenet triad frame. We use the symbols $`\kappa `$ and $`\tau `$ for the curvature and torsion of $`\mathrm{\Sigma }`$, respectively. One general class of ruled surfaces $`𝒜`$ is defined via $`:^2^3`$,

$$(s,u):=p(s)+u\left[n(s)\mathrm{cos}\theta (s)b(s)\mathrm{sin}\theta (s)\right],$$
(26)
where $`\theta :`$ is a function of class $`C^1`$. The ruled strip $`\mathrm{\Omega }`$ is then given by (3) so that $`𝖧1`$ and $`𝖧2`$ hold true. The mapping (26) does really represent the Fermi-coordinate chart (2) with the metric of the form (4). Employing the Frenet-Serret formulae, an explicit calculation yields

$`f(,u)^2`$ $`=`$ $`\left(1u\kappa \mathrm{cos}\theta \right)^2+u^2(\tau \theta ^{})^2`$ (27)
$`K(,u)`$ $`=`$ $`{\displaystyle \frac{(\tau \theta ^{})^2}{f(,u)^2}},k=\kappa \mathrm{cos}\theta .`$ (28)
It is clear that any ruled strip has always a non-positive curvature. Consequently, the sufficient condition (21) is achieved only in the limit case, $`K0`$, which corresponds to $`\theta ^{}=\tau `$. In that case, $`\mathrm{\Omega }`$ is a flat strip which may not be necessary a part of plane, however.

Combining (27) with (28), we get

$$f(s,u)=\frac{1+uk(s)}{\sqrt{1+u^2K(s,u)}},$$
(29)
which is an expression of a more transparent structure from the intrinsic point of view of this paper. At the same time, it is clear from (29) that the condition $`𝖧2`$ holds true provided

$$ak_{\mathrm{}}<1\text{and}a^2K_{\mathrm{}}<1,$$
(30)
and the assumption $`𝖧1`$ then follows by the additional requirement that $`\mathrm{\Omega }`$ does not overlap. Next, the ruled strip is asymptotically geodesic under the assumption $`𝖧3^{}`$, which implies that $`inf\sigma _{\mathrm{ess}}(H)\kappa _1^2`$ by Theorem 1. However, an open question is whether there exist bound states below the threshold of the essential spectrum provided $`K0`$.

## 8 Concluding Remarks

The main interest of this paper was to investigate spectral properties of the Laplacian $`\mathrm{\Delta }`$, subject to Dirichlet boundary conditions, in the strip region $`\mathrm{\Omega }`$ defined as the tubular neighbourhood of an infinite curve $`\mathrm{\Sigma }`$ in a two-dimensional Riemannian manifold $`𝒜`$. The strategy was to express the operator $`\mathrm{\Delta }`$ under suitable assumptions, $`𝖧1`$, $`𝖧2`$, in geodesic coordinates based on $`\mathrm{\Sigma }`$. We were mainly interested in the existence of the discrete spectrum. In particular, using some variational techniques, we proved that there are bound states below the essential spectrum provided the strip is not geodesic, $`K0`$ or $`k0`$, but asymptotically geodesic, $`𝖧3`$, and positively curved “in the mean” in the sense of (21). The latter sufficient conditions hold particularly true for the strips of a non-negative curvature which were investigated in detail. The obtained results represent a generalisation of quantum strips in the plane, .

An interesting problem is to decide whether the discrete spectrum exists for some negatively curved quantum strips as well. The simplest model is probably given by the ruled strips introduced in the previous section. It is also desirable to investigate the spectrum of quantum strips on surfaces more precisely using some perturbation and numerical methods. Another direction of a future research consists in quantum strips which are not asymptotically geodesic; this may include periodically or randomly curved strips too. Following , we also expect that interesting new features may be brought by a switch of the boundary condition. Apart from the spectral analysis, the scattering problem represents another challenge facing the theory of quantum strips.

The present paper has been motivated by the theory of quantum waveguides. If one deals with a curved quantum waveguide in the plane, a reasonable model is given by the two-dimensional Laplacian in an infinite strip in $`^2`$, . However, we stress here that the two-dimensional Laplacian in the strip on a curved surface does not represent the actual Hamiltonian of a space quantum waveguide. For, a quantum particle in a strip-like waveguide is forced to move close to $`\mathrm{\Omega }`$ by means of a constraining potential (representing a high chemical potential between different semiconductor materials) but, due to tunneling effect, it can be found, even if not too far, outside the strip in the space $`^3`$ too. Even if this effect is not important for the waveguide in the plane because the motion of the particle in the direction transverse to the plane can be separated, it is not negligible for waveguides on a curved surface. In this paper, we dealt with a more general situation when the ambient space $`𝒜`$ of the waveguide may not be embedded in $`^3`$. Our results are interesting from the mathematical point of view, however, it is worth to know whether they could be interpreted physically as well.

## Acknowledgments

The author would like to thank Professors Pierre Duclos, Pavel Exner, and Jean Nourrigat for useful discussions. The work has been partially supported by GA AS CR grant IAA 1048101.