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# Final steps towards a proof of the Riemann hypothesis

## 1 Introduction

Riemann’s outstanding hypothesis (RH) stating that the non-trivial complex zeros of the zeta-function $`\zeta (s)`$ must be of the form $`s_n=1/2\pm i\lambda _n`$, remains one of the more important open problems in pure mathematics. The zeta-function is related to the number of primes less than a given number, and the zeros of the zeta-function have a deep connection with the distribution of primes . References ) are devoted to the mathematical properties of the zeta-function.

The RH has also been studied from the point of view of physics (e.g., ). For example, the spectral properties of the $`\lambda _n`$’s are associated with the random statistical fluctuations of the energy levels (quantum chaos) of a classical chaotic system . Montgomery  has shown that the two-level correlation function of the distribution of the $`\lambda _n`$’s coincides with the expression obtained by Dyson with the help of random matrices corresponding to a Gaussian unitary ensemble. Planat  has found a link between RH and the called $`1/f`$ noise. Wu and Sprung  have numerically shown that the lower lying non-trivial zeros can be related to the eigenvalues of a Hamiltonian having a fractal structure. Since the literature on the topic is rather extensive we refer the reader to a nice review of zeta-related papers which can be found in Ref. .

Recently Pitkänen  proposed a method of proving the Riemann hypothesis based on the orthogonality relations between eigenfunctions of a non-Hermitian operator used in super-conformal transformations. The states orthogonal to a “vacuum” state correspond to the zeros of the Riemann zeta-function. According to his proposal, the proof of RH rests on proving the Hermiticity of the inner product and an assumption about the conformal gauge invariance in the subspace of the states corresponding to the zeros of the $`\zeta `$-function, the plausible role of (super) conformal invariance was proposed in .

In previous works  we have already explored some possible strategies which could lead to a solution of the problem. Now we will pursue one of them in detail. It is based on the idea already described above (, see also ) which relates the non-trivial zeros of the $`\zeta `$-function and orthogonality of eigenfunctions of the appropriately chosen operator. We are not assuming any ad-hoc symmetries like conformal invariance, but in fact, we show why the $`t1/t`$ and $`s\beta s`$ symmetries are in direct correlation with the $`s^{}1s^{}`$ of the Riemann’s fundamental identity $`Z(s^{})=Z(1s^{})`$. This is the clue to the proof of the RH. The function $`Z`$ (the fundamental Riemann function) is defined as follows ,

$$Z(s)\pi ^{s/2}\mathrm{\Gamma }\left(\frac{s}{2}\right)\zeta (s).$$
(1)
## 2 Nontrivial $`\zeta `$’s zeros as an orthogonality relation

Our proposal is based on finding the appropriate operator $`D_1`$

$$D_1=\frac{d}{d\mathrm{ln}t}+\frac{dV}{d\mathrm{ln}t}+k,$$
(2)
such that its eigenvalues $`s`$ are complex-valued, and its eigenfunctions are given by

$$\psi _s(t)=t^{s+k}e^{V(t)}.$$
(3)
$`D_1`$ is not self-adjoint since its eigenvalues are complex valued numbers $`s`$. We also define the operator dual to $`D_1`$ as follows,

$$D_2=\frac{d}{d\mathrm{ln}t}+\frac{dV}{d\mathrm{ln}t}+k,$$
(4)
that is related to $`D_1`$ by the substitution $`t1/t`$ and by noticing that

$$\frac{dV(1/t)}{d\mathrm{ln}(1/t)}=\frac{dV(1/t)}{d\mathrm{ln}t},$$

where $`V(1/t)`$ is not equal to $`V(t)`$.

Since $`V(t)`$ can be chosen arbitrarily, we choose it to be related to the Bernoulli string spectral counting function, given by the Jacobi theta series,

$$e^{2V(t)}=\underset{n=\mathrm{}}{\overset{\mathrm{}}{}}e^{\pi n^2t^l}=2\omega (t^l)+1.$$
(5)
This choice is justified in part by the fact that Jacobi’s theta series $`\omega `$ has a deep connection to the integral representations of the Riemann zeta-function .

Latter arguments will rely also on the following related function defined by Gauss,

$$G(1/x)=\underset{n=\mathrm{}}{\overset{\mathrm{}}{}}e^{\pi n^2/x}=2\omega (1/x)+1,$$
(6)
where $`\omega (x)=_{n=1}^{\mathrm{}}e^{\pi n^2x}`$. Then, our $`V`$ is such that $`e^{2V(t)}=G(t^l)`$. We defined $`x`$ as $`t^l`$. We call $`G(x)`$ the Gauss-Jacobi theta series (GJ).

Thus we have to consider a family of $`D_1`$ operators, each characterized by two real numbers $`k`$ and $`l`$ which can be chosen arbitrarily. The measure of integration $`d\mathrm{ln}t`$ is scale invariant. Let us mention that $`D_1`$ is also invariant under scale transformations of $`t`$ and $`F=e^V`$ since $`dV/(d\mathrm{ln}t)=d\mathrm{ln}F/(d\mathrm{ln}t)`$. In  only one operator $`D_1`$ is introduced with the number $`k=0`$ and a different (from ours) definition of $`F`$.

We define the inner product as follows,

$$f|g=\underset{0}{\overset{\mathrm{}}{}}f^{}g\frac{dt}{t}.$$
(7)
Based on this definition the inner product of two eigenfunctions of $`D_1`$ is

$$\begin{array}{cc}\hfill \psi _{s_1}|\psi _{s_2}& =\alpha \underset{0}{\overset{\mathrm{}}{}}e^{2V}t^{s_{12}+2k1}𝑑t\hfill \\ & =\frac{2\alpha }{l}Z\left[\frac{2}{l}(2ks_{12})\right],\hfill \end{array}$$
(8)
where we have denoted

$$s_{12}=s_1^{}+s_2=x_1+x_2+i(y_2y_1),$$

used the expressions (5) and (1) and noticed that

$$s_1|s_2=1/2+i0|s_{12}1/2.$$

Thus, the inner product of $`\psi _{s_1}`$ and $`\psi _{s_2}`$ is equivalent to the inner product of $`\psi _{s_o}`$ and $`\psi _s`$, where $`s_o=1/2+i0`$ and $`s=s_{12}1/2`$. Constant $`\alpha `$ is to be appropriately chosen so that the inner product in the critical domain is semi-positively definite. The integral is evaluated by introducing a change of variables $`t^l=x`$ (which gives $`dt/t=(1/l)dx/x`$) and using the result provided by the equation (6), given in Karatsuba and Voronin’s book . Function $`Z`$ in (1) can be expressed in terms of the Jacobi theta series, $`\omega (x)`$ defined by (5) (see ),

$$\begin{array}{cc}\hfill \underset{0}{\overset{\mathrm{}}{}}\underset{n=1}{\overset{\mathrm{}}{}}e^{\pi n^2x}x^{s/21}dx& =\hfill \\ & \\ & =_0^{\mathrm{}}x^{s/21}\omega (x)𝑑x\hfill \\ & \\ & =\frac{1}{s(s1)}+_1^{\mathrm{}}[x^{s/21}+x^{(1s)/21}]\omega (x)𝑑x\hfill \\ & \\ & =Z(s)=Z(1s).\hfill \end{array}$$
(9)
Since the right-hand side of (9) is defined for all $`s`$ this expression gives the analytic continuation of the function $`Z(s)`$ to the entire complex $`s`$-plane . In this sense the fourth “$`=`$” in (9) is not a genuine equality. Such an analytic continuation transforms this expression into the inner product, defined by (8).

A recently published report by Elizalde, Moretti and Zerbini  (containing comments about the first version of our paper ) considers in detail the consequences of the analytic continuation implied by equation (9). One of the consequences is that equation (8) loses the meaning of being a scalar product. Arguments by Elizalde et al.  show that the construction of a genuine inner product is impossible.

Therefore from now on we will loosely speak of a “scalar product” realizing that we do not have a scalar product as such. The crucial problem is whether there are zeros outside the critical line (but still inside the critical strip) and not the interpretation of equation (8) as a genuine inner product. Despite this, we still rather loosely refer to this mapping as a scalar product. The states still have a real norm squared, which however need not to be positive-definite.

Here we must emphasize that our arguments do not rely on the validity of the zeta-function regularization procedure , which precludes a rigorous interpretation of the right hand side of (9) as a scalar product. Instead, we can simply replace the expression “scalar product of $`\psi _{s_1}`$ and $`\psi _{s_2}`$” by the map $`S`$ of complex numbers defined as

$$\begin{array}{cccc}\hfill S:& 𝒞𝒞& & 𝒞\hfill \\ & & & \\ & (s_1,s_2)& & S(s_1,s_2)=Z(as+b).\hfill \end{array}$$
(10)
where $`s=s_1^{}+s_21/2`$ and $`a=2/l;b=(4k1)/l`$. In other words, our arguments do not rely on an evaluation of the integral $`\psi _{s_1}|\psi _{s_2}`$, but only on the mapping $`S(s_1,s_2)`$, defined as the finite part of the integral (8). The kernel of the map $`S(s_1,s_2)=Z(as+b)`$ is given by the values of $`s`$ such that $`Z(as+b)=0`$, where $`s_1|s_2=s_o|s`$ and $`s_o=1/2+i0`$. Notice that $`2b+a=4(2k1)/l`$. We only need to study the “orthogonality” (and symmetry) conditions with respect to the “vacuum” state $`s_o`$ to prove the RH from our theorem 2. By symmetries of the “orthogonal” states to the “vacuum” we mean always the symmetries of the kernel of the $`S`$ map.

The “inner” products are trivially divergent due to the contribution of the $`n=0`$ term of the GJ theta series in the integral (8). From now on, we denote for “inner” product in (8) and (10) as the finite part of the integrals by simply removing the trivial infinity. We shall see in the next section, that this “additive” regularization is in fact compatible with the symmetries of the problem.

## 3 Three theorems and a proof of the RH

In our approach, the RH emerges as a consequence of the symmetries of the orthogonal states to the “vacuum” state $`\psi _{s_o}`$. To this end we prove now the first theorem:

Th. 1. If $`a`$ and $`b`$ are such that $`2b+a=1`$, the symmetries of all the states $`\psi _s`$ orthogonal to the “vacuum” state are preserved by any map $`S`$ (equation 10), which leads to $`Z(as+b)`$

Proof: If the state associated with the complex number $`s=x+iy`$ is orthogonal to the “vacuum” state and the “scalar product” is given by $`Z(as+b)=Z(s^{})`$, then the Riemann zeta-function has zeros at $`s^{}=x^{}+iy^{}`$, $`s^{}`$, $`1s^{}`$ and $`1s^{}`$.

If we equate $`as+b=s^{}`$, then $`as^{}+b=s^{}`$. Now, $`1s^{}`$ will be equal to $`a(1s)+b`$, and $`1s^{}`$ will be equal to $`a(1s^{})+b`$, if, and only if, $`2b+a=1`$. Therefore, all the states $`\psi _s`$ orthogonal to the “vacuum” state, parameterized by the complex number $`1/2+i0`$, will then have the same symmetry properties with respect to the critical line as the nontrivial zeros of zeta.

Notice that our choice of $`a=2/l`$ and $`b=(4k1)/l`$ is compatible with this symmetry if $`k`$ and $`l`$ are related by $`l=4(2k1)`$. Conversely, if we assume that the orthogonal states to the “vacuum” state have the same symmetries of $`Z(s)`$, then $`a`$ and $`b`$ must be related by $`2b+a=1`$. This results in a very specific relation between $`k`$ and $`l`$, obtained from $`a+2b=1`$ for $`a,b`$ real. It is clear that a map with arbitrary values of $`a`$ and $`b`$ does not preserve the above symmetries.

Th. 2 . The RH is a direct consequence of the assumption that the kernel of the map $`Z(as+b)`$ has the same symmetry properties as the zeros of zeta. This means that the values of $`s`$ such that $`Z(as+b)=0`$; i.e. the states “orthogonal” to the “vacuum” state $`s_o=1/2+i0`$, are symmetrically distributed with respect to the critical line and come in multiplets of four arguments $`s`$, $`1s`$, $`s^{}`$, $`1s^{}`$.

Proof: Due to the analytic properties of the function $`Z(as+b)=Z(s^{})`$ it follows from theorem 1 that such symmetry conditions are satisfied if and only if: $`a(k,l)+2b(k,l)=1`$, implying that $`l=8k4`$ from which in turn follows that: $`s^{}=a(k,l)s+b(k,l)=a(k,l)(s1/2)+1/2`$, so their real parts satisfy: $`x^{}=1/2+a(k,l)(x1/2)`$.

Hence, for a fixed value of $`x`$, the value of its real part $`x^{}`$ can be continuously changed by continuously changing $`(k,l)`$, since $`a=2/l`$. If we assume that the zeros form a discrete set of points, this means that $`x=1/2`$ is the only consistent value it can have. Unless $`l=0`$ ($`a=\mathrm{}`$) which is absurd because this yields a constant potential $`V(t)`$, $`x=t^l=1`$. The case $`l=\mathrm{}`$ ($`a=0`$) is also ruled out because the potential $`V(t)`$ either blows up, is zero or is ill-defined depending on the values of $`t`$. From this follows that $`x^{}=1/2`$ is the only consistent and possible value which the real part of the zeros of zeta can have. Therefore, RH follows directly from the latter conclusion.

Another way of rephrasing this is to say that the family of the $`D_1^{(k,l)}`$ operators yields a continuous family of maps which map $`x`$ into $`x^{}`$. Such pairs of points $`(x,x^{})`$ have the double-reflection symmetry $`x1x`$, $`x^{}1x^{}`$, if, and only if, $`1=a+2b`$ from which it follows that $`1/2=a(k,l)/2+b(k,l)`$. This means that all the lines given by $`x^{}=a(k,l)x+b(k,l)`$ must have the common point in the $`xx^{}`$ plane given by $`(1/2,1/2)`$ for all the values of $`(k,l)`$ obeying $`l=4(2k1)`$. If $`\psi _s`$ is orthogonal to the “vacuum” state associated with the complex number $`1/2+i0`$ then $`s^{}`$ is a zero of the $`\zeta `$, and the real parts of $`s`$ and $`s^{}`$ are related by $`x^{}=a(x1/2)+1/2`$. If one assumes a discrete set of zeros then these real parts must be independent of $`k,l`$, that is independent of $`a`$. This can be satisfied only if the orthogonal state has for its real part equal to $`x=1/2`$, which yields $`x^{}=1/2`$, that is the RH.

Th. 3 . The $`s^{}1s^{}`$ symmetry of the Riemann nontrivial zeros and the $`t1/t`$ symmetry of the “inner” products, are concatenated with the $`s\beta s`$ symmetry of the “orthogonal” states to a “vacuum” state $`s_o=\beta /2+i0`$, for any real $`\beta `$.

Proof: Gauss has shown that ,

$$G(1/x)=x^{1/2}G(x),$$
(11)
where the Jacobi series $`G(x)`$ is defined by equation (5). (11) implies that one can always find a $`\beta `$, such that $`\psi _s(1/t)=\psi _{\beta s}(t)`$ for all values of $`s`$ if, and only if, $`2k\beta =l/4`$. Due to ($`k,l`$) are real, this forces $`\beta `$ be a real. In terms of ($`a,b`$) this relation becomes, $`1=a(2\beta 1)+b`$, that when $`\beta =1`$ gives the known relation $`1=a+2b`$.

Then, invariance of the “inner” product under the inversion symmetry, $`t1/t`$ follows by adopting a standard regularization procedure of removing the infinities, which yields the well defined finite parts: $`\psi _{1/2+i0}(t)|\psi _s(t)=\psi _{1/2+i0}(1/t)|\psi _s(1/t)=\psi _{1/2+i0}(t)|\psi _{1s}(t)=Z(s^{})=Z(s^{\prime \prime })`$. If this invariance under inversion holds for all values of $`s`$ and due to the fact that $`s^{}s^{\prime \prime }`$ (except for the trivial case when $`1s=s`$, $`s=1/2`$) the only consistent solution, for all values of $`s`$, has to be $`s^{\prime \prime }=1s^{}`$ due to Riemann’s fundamental identity $`Z(s^{})=Z(1s^{})`$.

Then one can write down the integrals, after removing the infinities, in explicit form as,

$$_0^{\mathrm{}}𝑑xG(x)x^{s^{}/21}=2Z(s^{}).$$
(12)
Under $`x1/x`$ we have,

$$\begin{array}{cc}\hfill _{\mathrm{}}^0d(1/x)G(1/x)(1/x)^{s^{}/21}& =\hfill \\ \hfill _0^{\mathrm{}}𝑑xG(x)x^{(1s^{})/21}& =2Z(1s^{}).\hfill \end{array}$$
(13)
Adopting an “additive” regularization procedure of removing the infinities, one can see that (12) = (13). This shows that the “inner” products are invariant under $`t`$ goes to $`1/t`$.

The origins of the symmetry $`t1/t`$ in the scalar product $`s_o|s`$ stem from the invariance of the integral (12) (modulo the infinities) under the $`x1/x`$ transformation. Such invariance is translated as an invariance under $`s^{}1s^{}`$, based on the Gauss-Jacobi relation. Notice how important it is not to introduce ad hoc any symmetries, like conformal invariance, without justifying their origins. We are basing everything in the fundamental relation $`Z(s^{})=Z(1s^{})`$, therefore our symmetry $`t1/t`$ is well justified.

From the symmetries of theorem 3, one can easily show that $`a+2b=1`$. Then, the RH will follows immediately, since, $`s^{}=as+b=as+(1a)/2=a(s1/2))+1/2`$. The real values of this equation are $`x^{}=a(x1/2)+1/2`$.

And as we have seen earlier in section 2, because $`a=2/l`$ depends continuously on the parameter $`l`$, for any given fixed value of $`x`$, one could always assign in a continuous manner zeros whose real parts are of the given form. This can be achieved by simply varying in a continuous fashion the parameter $`l`$. If, and only if, the zeros are discrete the only compatible and consistent solution is, $`x=(1/2)x^{}=(1/2)\mathrm{RH}\mathrm{is}\mathrm{true}`$.

The “vacuum” state can be defined in many ways. We can show that any “vacuum” state must have the form $`s_o=\beta /2+i0`$. If $`f(s)=\beta s`$, the fixed point of $`f`$ is such that $`\beta s_o=s_o`$, gives $`s_o=\beta /2`$. The orthogonal states to the new “vacuum” are such that, $`s_o|s=1/2+i0|s+s_o1/2=Z[a(s+s_o1/2)+b]=Z(s^{})=0`$.

Now we will demonstrate how by choosing a continuous family of operators with $`l=8k4`$ (i.e. $`a+2b=1`$), the RH is a direct consequence of the fact that the states orthogonal to the “vacuum” state have the same symmetry properties as the zeros of $`\zeta `$-function.

From the relation $`s^{}=a(s1/2)+1/2`$, one can generate the equation for a family of lines passing though the point ($`x=1/2,y=0`$) given mathematically by $`(x1/2)/y=(x_m^{}1/2)/y_{mn}^{}=c_{mn}`$. “$`m`$” is the label of a vertical line, and “$`n`$” the height of the plausible zero along that vertical line. The family of lines is formed with the diagonals of the rectangles whose vertices are the orthogonal states (See figure 1). The zeros, for each given value of $`m`$, are $`s_n=x_m+iy_{mn}`$. Those lines are either: (i) Parallel to the critical Riemann line or (ii) They are not parallel. In case (i) then the slope is infinity, so the inverse of the slope $`c_{mn}`$ is zero. This implies that $`x_m^{}=1/2`$, the RH, if and only if, $`y`$ and $`y_{mn}^{}`$ are not zero. The family of lines $`s^{}=as+b`$, parametrized by suitable values of ($`a,b`$), can be viewed as belonging to a homotopy class of maps.

When we have a continuum of the ($`a,b`$) or ($`k,l`$) parameters, we sweep a continuum of orthogonal states located at the four vertices of a rectangle of figure 1. The four vertices are all mapped to the four discrete nontrivial zeros $`x^{}+iy^{}`$, $`x^{}iy^{}`$, $`(1x^{})+iy^{}`$, $`(1x^{})iy^{}`$, living in the four vertices of the rectangle. One can deform continuously the rectangle containing the four orthogonal states and shrink it in size to zero when all the four vertices collapse to the center of symmetry ($`x=1/2,y=0`$). The center of symmetry of the orthogonal states $`s_o`$ has to be mapped to the center of symmetry of the zeros $`s^{}=1/2+0i`$.

If a function is continuous in a given domain, it obeys the following, $`limzz_0F(z)=F(z_0)`$. We will apply this result to the function $`Z(s^{})=Z(as+b)=Z[a(s1/2)+1/2]`$. Let us imagine we have a zero off the critical line at $`s^{}=x^{}+iy^{}`$, which means that the ($`x,y`$) values are $`(x^{}1/2)=a(x1/2)`$ and $`y^{}=ay`$, $`a=2/l`$. The argument of deforming continuously the four vertices of the rectangle, along the diagonals, so they collapse finally to the center of symmetry $`1/2+0i`$, after using these equations, can be expressed analytically as:

$$Z(s^{})=\underset{a\mathrm{}}{lim}\underset{s1/2+0i}{lim}Z[a(s1/2)+1/2]=\underset{a\mathrm{}}{lim}Z(1/2)=Z(1/2+0i).$$
(14)
This is true if the function $`Z`$ is continuous in a given domain $`0<e(s)<1`$. There is a pole of $`Z(s)`$ at $`s=1`$ and at $`s=0`$. Therefore, when the four vertices collapse to the center point $`1/2+i0`$, one has found, after looking at the first and last term of (14), that $`Z(s^{})=Z(1/2+0i)`$. If $`s^{}=x^{}+iy^{}`$ is a putative zero off the critical line, this would imply that $`Z(s^{})=Z(1/2+0i)`$ is equal to zero, which is a contradiction since there is no zero at $`1/2+0i`$ (an “experimental” fact).

Hence, we conclude that because the (homotopy) deformation does not yield a zero at $`1/2+i0`$, we cannot have zeros off the critical line at $`s^{}=x^{}+iy^{}`$. Notice that from (14) by using $`a=2/l`$, when $`a`$ goes to $`\mathrm{}`$, $`l`$ goes to $`0`$, we can always approach the limits $`y=l=0`$, and $`x1/2=l=0`$, along straight lines in the $`Yl`$ and $`Xl`$ planes, respectively, whose finite slope is given by $`y^{}/2`$ and $`(x^{}1/2)/2`$, respectively. For this reason the first and second terms of (14) are well justified. The remaining terms of (14) are justified based on the continuity properties of the function $`Z`$. Naturaly, for fixed $`a`$ (not equal to $`\mathrm{}`$) when $`s`$ goes to $`1/2+0i`$ we have that $`a(s1/2)+1/2=1/2+0i`$ since $`1/2+0i`$ is a fixed point.

Notice that in equation (14) one can have $`Z(s^{})=Z(s^{\prime \prime })`$ without having $`s^{}=s^{\prime \prime }`$ nor $`s^{}`$ equal to $`1s^{\prime \prime }`$. Of course, if this equality holds for all values of $`s^{}`$ and $`s^{\prime \prime }`$, then one must have that $`s^{}=1s^{\prime \prime }`$ due to the fundamental identity $`Z(s)=Z(1s)`$.

Because there is no zero at $`s^{}=1/2+0i`$, this means that the state associated with $`s_o=1/2+0i`$ is not orthogonal to itself. So dilating-back the point $`s_o=1/2+0i`$, which is not an orthogonal state, into a continuum of vertices of a rectangle, we then conclude that the initial four vertices cannot be orthogonal states to the vacuum $`\psi _{s_o}`$ and since these sates were mapped to the points $`x^{}+iy^{}`$, $`x^{}iy^{}`$, $`(1x^{})+iy^{}`$, $`(1x^{})iy^{}`$, we conclude that these cannot be zeros.

It is impossible to deform continuously the slopes of the diagonals of the rectangles (given by the zeros) because this will be tantamount of saying that the zeros (the slopes) can vary continuously. The slopes can only change in discrete jumps if, and only if, the zeros are discrete. Then, we cannot continuously deform the rectangle shown in figure 1 into rectangles of narrower and narrower width, and of increasing height, which collapse to the vertical critical Riemann line in the limit of zero width and infinite height. For this reason we can have zeros at the critical vertical line without having a zero at the center of symmetry $`s^{}=1/2+0i`$. Roughly speaking, the diagonals and the center point $`1/2+0i`$ belong to different homotopy classes than the critical vertical line.

In order to deform the center of symmetry $`s_o=1/2+0i`$ onto points belonging to the critical vertical line, it is necessary to have a family of rhombuses with two of its vertices located in the critical vertical line, and the other two vertices to lie in the (positive) horizontal axis. These four vertices correspond to putative orthogonal states to the vacuum $`\psi _{1/2+0i}`$ and must have a one-to-one correspondence to four putative zeros.

If this occurs, then it is possible to deform (continuously) the family of rhombuses by varying the $`a`$ parameter (the $`l`$) continuously, in such a way that rhombuses will then collapse into the center symmetry point $`1/2+0i`$.

However, to begin with, this procedure is not possible for the simple reason that there are no zeros located in the positive horizontal axis and, hence, there is no such family of rhombuses, in the first place, available to be deformed. For this reason, it is not possible to deform the center of symmetry $`1/2+0i`$ onto points belonging to the critical vertical line.

And from this result, that there is no equivalence-deformation among the points along the critical line and the center of symmetry $`1/2+0i`$, we conclude that the fact that nontrivial zeros exist at the critical vertical line is indeed compatible with the fact that there is no zero at $`1/2+0i`$.

Whereas, by deforming the four vertices of the rectangles, along the diagonals, into the center symmetry $`1/2+0i`$, implies that the state $`\psi _{1/2+0i}`$ would have been orthogonal to itself, and a zero at $`1/2+0i`$ would have been found. Since there is no zero at $`1/2+0i`$, this implies that the four states living in the four vertices of the rectangles could have not been orthogonal to the vacuum, in the first place, and consequently, there cannot be zeros located off the critical Riemann line.

For this reason, the core of our proof relies on symmetry considerations and the fact that we have a continuum of differential operators that permits us to vary the location of the orthogonal states continuously along straight lines (the diagonals of the rectangle in figure 1) passing through the center of symmetry.

## 4 A study of the symmetry of the orthogonal states to the “vacuum” state

To complete the final steps of the proof of the RH we show that one can trade-off the symmetries $`s^{}`$ goes to $`1s^{}`$ of the function $`Z(s^{})=Z(1s^{})`$ with the symmetries of the “inner” products under $`t1/t`$, which, in turn, is concatenated with the $`s\beta s`$ symmetry of the “orthogonal” states.

Relation (11) will be useful to show that the set of orthogonal states to the “vacuum” state has the same symmetry of the zeroes of the Riemann’s zeta function. $`\omega (x)`$ is defined as a summation over positive integers only, and $`G(x)`$ over all integers and zero. We can recast relation (11) into the following useful form, $`\omega (1/x)=1/2+x^{1/2}/2+x^{1/2}\omega (x)`$.

Without loss of generality, we will choose $`\beta =1`$, so the “inner” products are taken w.r.t the $`\psi _{1/2+i0}`$ vacuum, and later we will study the most general case. Invariance of the “inner” product under the inversion symmetry, $`t1/t`$, and adopting a standard regularization procedure of removing the infinities, yields the well defined finite parts: $`\psi _{1/2+i0}(t)|\psi _s(t)=\psi _{1/2+i0}(1/t)|\psi _s(1/t)=\psi _{1/2+i0}(t)|\psi _{1s}(t)=Z(s^{})=Z(s^{\prime \prime })`$. If this invariance under inversion holds for all values of $`s`$ and due to the fact that $`s^{}s^{\prime \prime }`$ (except for the trivial case when $`1s=s`$, $`s=1/2`$) the only consistent solution, for all values of $`s`$, has to be $`s^{\prime \prime }=1s^{}`$ due to Riemann’s fundamental identity $`Z(s^{})=Z(1s^{})`$.

Hence “orthogonality” corresponds to finding a zero of zeta $`Z(s^{})=0`$ inside the critical domain. The $`(a,b)`$ parameters are defined in terms of $`(k,l)`$ in the way mentioned above, $`a(k,l)=2/l`$ and $`b(k,l)=(4k1)/l`$, which satisfy the condition $`a+2b=1`$ equivalent to $`8k4=l`$.

Notice that the $`t1/t`$ and $`s^{}1s^{}`$ transformations are not modular; i.e. elements of the $`SL(2,R)`$, $`SL(2,C)`$ groups, respectively, because they fail to obey the essential unit determinant condition. The Gauss-Jacobi relation is essential to single out uniquely the transformation $`t`$ goes to $`1/t`$ over all others. Only such inversions allow

$$\psi _s(1/t)=\psi _{1s}(t),$$
(15)
The physical meaning is clear, $`t1/t`$ is replacing an scaling with a contraction, it is the scaling analog of a “time reversal transformation” which is translated as the conjugation $`s^{}`$ goes to $`1s^{}`$. This is the key to this proof of the RH.

From the mere definition of $`\psi _s(t)`$ and the Jacobi-Gauss relations, one requires, to obey the equality $`\psi _s(1/t)=\psi _{f(s)}(t)`$,

$$t^{sk}e^{V(1/t)}=t^{sk}[t^{l/4}e^{V(t)}]=t^{f(s)+k}e^{V(t)},$$
(16)
for all values of $`s`$. The solutions to the functions $`f(s)`$ are $`f(s)=\beta s`$ where $`\beta `$ is real because (16) and the Gauss-Jacobi relations yield $`2k\beta =l/4`$, since $`(k,l)`$ are real by definition.

And from these conditions it follows that the orthogonal states to the “vacuum” state must obey the same symmetries properties as the zeros of zeta, symmetric with respect to the critical line for the particular case $`\beta =1`$, $`s_o=1/2+i0`$. If $`\psi _s`$ is orthogonal to the “vacuum”, so must be $`\psi _{1s}`$ and by complex conjugation $`\psi _s^{}`$, $`\psi _{1s^{}}`$ due to the analyticity property of the $`Z(s)`$. To show this is straightforward.

This can only occur if, and only if, $`a+2b=1`$. Then, the RH will follows immediately, since,

$$s^{}=as+b=as+\frac{1a}{2}=a\left(s\frac{1}{2}\right)+\frac{1}{2}.$$
(17)
The real values of this equation are

$$x^{}=a\left(x\frac{1}{2}\right)+\frac{1}{2},$$
(18)
and one once again, we would have arrived at the solution $`x=x^{}=1/2`$ using the same arguments of the previous sections.

That “vacuum” state can be defined in many ways. We can show that any “vacuum” state must have the form $`s_o=\beta /2+i0`$. If $`f(s)=\beta s`$, the fixed point of $`f`$ is such that $`\beta s_o=s_o`$, which gives $`s_o=\beta /2`$. We have proven that $`\beta `$ is a real. The orthogonal states to the new “vacuum” are such that,

$$s_o|s=1/2+i0|s+s_o1/2=Z[a(s+s_o1/2)+b]=Z(s^{})=0.$$
(19)
If now we have,

$$\psi _s(1/t)=\psi _{f(s)}(t)=\psi _{\beta s}(t),$$
(20)
we get $`2k\beta =l/4`$ that can be recast in terms of $`(a,b)`$ as,

$$1=a(2\beta 1)+2b.$$
(21)
Invariance of the integrals under $`t`$ goes to $`1/t`$, and also of the new “vacuum” $`s_o`$, requires that we must take the inner products as,

$$\begin{array}{ccccc}\hfill \psi _{s_o}(1/t)|\psi _s(1/t)& =& \psi _{s_o}(t)|\psi _{\beta s}(t)& =& \psi _{1/2}(t)|\psi _{\beta s+s_o1/2}(t)=\hfill \\ \hfill Z[a(\beta s+s_o1/2)+b]& =& Z(1s^{})& =& 0.\hfill \end{array}$$
(22)
After equating the arguments inside the $`Z`$’s we get:

$$a\left(\beta s+s_o\frac{1}{2}\right)+b=1s^{},$$
(23)
and

$$a\left(s+s_o\frac{1}{2}\right)+b=s^{}.$$
(24)
One may notice that one can eliminate both $`s`$ and $`s^{}`$ from the last two equations, giving the desired relation among the parameters. One gets, after writing the new “vacuum” as $`s_o=\beta /2`$, the relation $`1=a(2\beta 1)+2b`$, which precisely agrees with (21) as it should, this means that the regularization procedure was compatible with the symmetries of the problem.

Now the zeros are given by,

$$s^{}=a\left(s+s_o\frac{1}{2}\right)+b=a\left(s+s_o\frac{1}{2}\right)+\frac{1}{2}[1a(2\beta 1)]=a\left(s\frac{\beta }{2}\right)+\frac{1}{2}.$$
(25)
So the real parts are,

$$x^{}=a\left(x\frac{\beta }{2}\right)+\frac{1}{2}.$$
(26)
This means that the $`x`$-value, $`\beta /2`$, obtained in (26), has to agree with the value of the $`x_o=\beta /2`$. A discrete number of zeros requires the only solution $`x=\beta /2`$, which gives again the RH result $`x^{}=1/2`$.

Since the zeros lie in the critical line, and since the orthogonal states with respect the new “vacuum” $`s_o=\beta /2=x_o+0i`$ obey the same symmetries as the zeros, this means that the $`x`$-value $`\beta /2`$ obtained in (26) has to agree with the $`x_o=\beta /2=s_o`$. And we have seen that it does agree.

We could ask for the most general solutions of $`g(t)`$ and $`f(s)`$ given by the fundamental equation $`\psi _s[g(t)]=\psi _{f(s)}(t)`$. The GJ relation told us that a “trivial” solution is $`t`$ goes to $`g(t)=1/t`$ and $`s`$ goes to $`f(s)=\beta s`$, which is the origin of the crucial correlation with $`s^{}`$ goes to $`1s^{}`$, and the clue to prove the RH. Let us suppose that there are other solutions, $`g(t)`$ is not equal to $`1/t`$; and $`f(s)`$ is not equal to $`\beta s`$. This would imply that the new vacuum is given by the nontrivial solutions to $`f(s_o)=s_o`$ and that the new correlations are, $`t`$ goes to $`g(t)`$ (not equal to $`1/t`$) correlated to $`s`$ goes to $`f(s)`$ (not equal to $`\beta s`$) which is correlated to $`s^{}`$ goes to $`1s^{}`$. If these new solutions/correlations existed, then the RH will more likely to be false since the symmetries of the orthogonal states would have been different.

Suppose we have found other solutions to $`\psi _s[g(t)]=\psi _{f(s)}(t)`$ than the generic (i) $`t`$ goes to $`g(t)=1/t`$, (ii) $`s`$ goes to $`f(s)=\beta s`$ and (iii) the vacuum $`s_o=\beta /2`$ a fixed point of $`f(s_o)=s_o`$. If this were the case then the mapping among orthogonal states $`s`$ and zeros $`s^{}`$ is then given by $`a(s+s_o^{}1/2)+b=s^{}`$ and $`a[f(s)+s_o^{}1/2]+b=1s^{}`$, where $`s_o`$ would have been the new vacuum $`f(s_o)=s_o`$. Since $`f(s)`$ is assumed different from $`\beta s`$, this means that $`s_o`$ is no longer equal to $`\beta /2`$ real. The value of $`s_o`$ could have been complex, so $`s_o^{}`$ is not equal to $`s_o`$. How is it possible to eliminate simultaneously $`s`$ and $`s^{}`$ from those two equations unless we have the generic solutions $`f(s)=\beta s`$ linear in $`s`$, that is correlated with $`t`$ goes to $`g(t)=1/t`$ and which in turn is correlated with $`s^{}`$ goes to $`1s^{}`$?. If we cannot eliminate simultaneously ($`s`$, $`s^{}`$) from those equations one will have a constraint among the real parameters ($`a`$, $`b`$) and the complex variables ($`s`$, $`s^{}`$), this is clearly unacceptable.

To finalize, we will see also that this symmetry of the “vacuum”, in the paticular case $`\beta =1`$, is also compatible with the isospectral property of the two partner Hamiltonians,

$$H_A=D_2D_1=\left[\frac{d}{d\mathrm{ln}t}\frac{dV(1/t)}{d\mathrm{ln}(1/t)}+k\right]\left[\frac{d}{d\mathrm{ln}t}+\frac{dV(t)}{d\mathrm{ln}t}+k\right],$$
(27)
and

$$H_B=D_1D_2=\left[\frac{d}{d\mathrm{ln}t}+\frac{dV(t)}{d\mathrm{ln}t}+k\right]\left[\frac{d}{d\mathrm{ln}t}\frac{dV(1/t)}{d\mathrm{ln}(1/t)}+k\right].$$
(28)
Notice that $`V(1/t)V(t)`$ and for this reason $`D_2`$ is not the “adjoint” of $`D_1`$. Operators defined on the half line do not admit an adjoint extension, in general. Hence, the partner Hamiltonians $`H_A`$, $`H_B`$ are not (self-adjoint) Hermitian operators like it occurs in the construction of SUSY QM. Consequently their eigenvalues are not real in general.

Nevertheless one can show by inspection that if, and only if, $`\psi _s(1/t)=\psi _{1s}(t)`$ then both partner Hamiltonians are isospectral (like in SUSY QM) whose spectrum is given by $`s(1s)`$ and the corresponding eigenfunctions are,

$$H_A\psi _s(t)=s(1s)\psi _s(t).H_B\psi _s(1/t)=s(1s)\psi _s(1/t).$$
(29)
Firstly by a direct evaluation one can verify,

$$D_1\psi _s(t)=s\psi _s(t)\mathrm{and}D_2\psi _s(1/t)=s\psi _s(1/t),$$
(30)
i.e. $`\psi _s(t)`$ and $`\psi _s(1/t)`$ are eigenfunctions of the $`D_1`$ and $`D_2`$ operators respectively with complex eigenvalue $`s`$. Secondly, if, and only if, the condition $`\psi _s(1/t)=\psi _{1s}(t)`$ is satisfied then it follows that:

$$\begin{array}{ccccccc}& H_B\psi _s(1/t)& =& D_1D_2\psi _s(1/t)& =& sD_1\psi _s(1/t)& =\\ & sD_1\psi _{1s}(t)& =& s(1s)\psi _{1s}(t)& =& s(1s)\psi _s(1/t),& \end{array}$$
(31)
meaning that $`\psi _s(1/t)`$ is an eigenfunction of $`H_B`$ with $`s(1s)`$ eigenvalue.

$$\begin{array}{ccccccc}& H_A\psi _s(t)& =& D_2D_1\psi _s(t)& =& sD_2\psi _s(t)& =\\ & sD_2\psi _{1s}(1/t)& =& s(1s)\psi _{1s}(1/t)& =& s(1s)\psi _s(t),& \end{array}$$
(32)
meaning that $`\psi _s(t)`$ is an eigenfunction of $`H_A`$ with $`s(1s)`$ eigenvalue.

Therefore, under condition $`\psi _s(1/t)=\psi _{1s}(t)`$ the non-Hermitian partner Hamiltonians are isospectral. The spectrum is $`s(1s)`$. Notice the similarity of these results with the eigenvalues of the Laplace Beltrami operator in the hyperbolic plane associated with the chaotic billiard living on a surface of constant negative curvature. In that case the Selberg zeta function played a crucial role .

The operators $`H_A`$ and $`H_B`$ are quadratic in derivatives like the Laplace-Beltrami operator and involve two generalized dilatation operators $`D_1`$ and $`D_2`$. Notice also that on the critical Riemann line, $`e(s)=1/2`$, the eigenvalues are real since $`s(1s)=ss^{}`$ is real.

To sum up, the inversion properties under $`t1/t`$ of the eigenfunctions of the infinite family of differential operators, $`D_1^{(k,l)}(t)`$ and $`D_2^{(k,l)}(1/t)`$, compatible with the existence of an invariant “vacuum”, are responsible for the isospectral condition of the partner non-Hermitian Hamiltonians, $`H_A`$ and $`H_B`$, like it occurs in SUSY QM. For details about the quantum inverse scattering problem associated with the SUSY QM model which yields the imaginary parts of the nontrivial zeros consistent with the Hilbert-Polya proposal to prove the RH (see ). The supersymmetric ground state was precisely that associated with $`s_o=1/2+i0`$.

## 5 Concluding remarks

In previous works  we have already explored a strategy which could lead to a solution of the problem, following the Hilbert-Polya idea. There we proposed a supersymmetric potential expressed like a $`p`$-adic product. A numerical exploration of this possibility was recently done by Wu and Sprung . They found that the imaginary parts of the nontrivial Riemann zeros can be reproduced using a one-dimensional local-potential model, and that a close look at the potential suggests that it has a fractal structure of dimension d = 1.5.

The potential found by  has a smooth part and a random part. We believe that the fluctuating part of the potential may be determined by using an infinite product of Weierstraas “devil” fractal functions, continuous but nowhere differentiable. Also we have some reasons to expect that more precise determination of the fractal potential may yield one whose fractal dimension is related to Golden Mean $`\varphi `$, like $`d=1+\varphi =1.618\mathrm{}`$

All those nice properties are in fact corollaries of the RH, if it is proven in another way, like the one proposed in the present paper.

The “vacuum” state can be defined in many ways. We can show that any “vacuum” state must have the form $`s_o=\beta /2+i0`$. If $`f(s)=\beta s`$, the fixed point of $`f`$ is such that $`\beta s_o=s_o`$, which gives $`s_o=\beta /2`$, where $`\beta `$ was shown to be real.

Hence the orthogonal sates to the “vacuum” $`s_o=\beta /2+i0`$ are reflection symmetric with respect to the point $`s_o`$, in the same way that the zeros of zeta must be reflection symmetric with respect to the point $`1/2+i0`$. Of course, we must always include the complex conjugates.

We found that irrespective of the choice of $`\beta `$ we always get $`s^{}=a(s\beta /2)+1/2`$, whose reals parts are $`x^{}=a(x\beta /2)+1/2`$. If the zeros are discrete the only solution is $`x=\beta /2`$, which means $`x^{}=1/2`$, so the RH is true.

For consistency purposes, since the zeros collapse to one line, the value $`x=\beta /2`$ must agree with the center of the reflection symmetry, with the value of $`s_o=\beta /2`$.

In this way, for any $`\beta `$, for all $`f(s)=\beta s`$, and for $`\psi _s(1/t)=\psi _{\beta s}(t)`$ we have found fully consistent results that yield $`x^{}=1/2`$ always. The RH is true.

What we have shown is that there is a concatenation among the three transformations: (i) $`t`$ goes to $`1/t`$. (ii) $`s`$ goes to $`\beta s`$, where $`\beta `$ has to be real because of the condition derived from the Gauss-Jacobi identity in $`\psi _s(1/t)=\psi _{(\beta s)}(t)`$ yields that $`2k\beta =l/4`$, since $`(k,l)`$ are real like $`t`$, this forces $`\beta `$ to be real. (iii) $`s^{}`$ goes to $`1s^{}`$.

After adopting a regularization of dropping the infinities and which is indeed consistent with the symmetries, as we have shown, then we have that the above concatenation of three transformations (i), (ii), (iii), manifest itself as follows.

Let us take $`\beta /2+i0`$ the “vacuum” or invariant state. The result is valid for all $`\beta `$ after being careful how one takes the “inner” products w.r.t the new vacuum $`\beta /2`$.

Hence, after dropping the infinities, for a general $`\beta `$, $`s_o=\beta /2`$, we get the fundamental relation $`1=a(2\beta 1)+2b`$, which leads to $`s^{}=a(s\beta /2)+1/2`$, that finally yields the proof of the RH based on the discreteness properties of the zeros.

What ties all these identities together based on the above concatenation of three transformations, is nothing but the fundamental identity $`Z(s^{})=Z(1s^{})`$ and the Gauss-Jacobi relations (after regularization). Of course, we have to use the formula of  (after dropping the infinities) and insert the factors of 2 due to our summation over the integers from $`\mathrm{}`$ to $`+\mathrm{}`$.

One further remark is in order. Even if we fix the values of $`s`$, the symmetry-invariance of the “inner” products under inversions $`t`$ goes to $`1/t`$ still gives $`Z(s^{})=Z(s^{\prime \prime })`$. If we fix the values of $`s`$ of the “orthogonal” states, one still has the freedom to vary in continuous manner the $`(k,l)`$ parameters, i.e the $`(a,b)`$ coefficients which appear inside the arguments of the $`Z`$ functions. If the above equation holds for all values of $`(k,l)`$ (for all values of $`(a,b)`$), and since $`s^{}`$ is not equal to $`s^{\prime \prime }`$ in general, then the only possibility to obey the above equality, for all values of $`(k,l)`$ or $`(a,b)`$ is to have $`s^{\prime \prime }=1s^{}`$ due to the fundamental identity $`Z(s^{})=Z(1s^{})`$. And once more, for fixed values of $`s`$, we still can trade-off the $`s^{}`$ goes for $`1s^{}`$ symmetry for the inversions $`t1/t`$ symmetry.

Now we sum up that we have found. The clues to our proof of the RH are the following.

1. The Gauss-Jacobi relation of the theta series $`G(1/x)=x^{1/2}G(x)`$ that requires summing over all negative, zero and positive integers.

2. To translate the fundamental symmetry $`Z(s^{})=Z(1s^{})`$ as the symmetry of $`t`$ goes to $`1/t`$.

3. Adopting a standard regularization program of dropping the infinities and retaining the well defined terms $`Z(s^{})=Z(1s^{})`$ in the integrals of the book .

4. For the particular case when $`\beta =1`$, one has $`s_o=1/2+i0`$ for the invariant “vacuum” state compatible with the $`s`$ goes to $`1s`$ and the $`t`$ goes to $`1/t`$ symmetries. In general the “vacuum” is given by $`s_o=\beta /2`$, $`\beta `$ real, therefore all inner products can always be written in the form $`s_1|s_2=s_o|s_1^{}+s_2s_o`$ and repeat our arguments all over again by defining $`s=s_1^{}+s_2s_o`$.

5. By deforming the four vertices of the rectangles, along the diagonals, into the center symmetry $`1/2+0i`$, implies that the state $`\psi _{1/2+0i}`$ would have been orthogonal to itself, and a zero at $`1/2+0i`$ would have been found. Since there is no zero at $`1/2+0i`$, this implies that the four states living in the four vertices of the rectangles could have not been orthogonal to the vacuum, in the first place, and consequently, there cannot be zeros located off the critical Riemann line.

## Acknowledgements

We thank the Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, Georgia, USA, and the Research Committee of the University of Antioquia (CODI), Medellín, Colombia for support. Very constructive comments from Matthew Watkins, School of Mathematical Sciences University of Exeter, Gottfried Curio from Institute of Physics, Humboldt University, and Emilio Elizalde from Universitat de Barcelona are gratefully acknowledged. CC is indebted to the Perelman and Kuhlmann family for their very kind hospitality in New York and Heidelberg, Germany, where this work was completed.

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# Dry Friction due to Adsorbed Molecules

## Abstract

Using an adiabatic approximation method, which searches for Tomlinson model-like instabilities for a simple but still realistic model for two crystalline surfaces in the extremely light contact limit, with mobile molecules present at the interface, sliding relative to each other, we are able to account for the virtually universal occurrence of ”dry friction.” The model makes important predictions for the dependence of friction on the strength of the interaction of each surface with the mobile molecules.

Muser and co-workers have argued that clean surfaces should not exhibit static friction , but the presence of mobile molecules (so called ”third bodies) at the interface can lead to static friction. This is a surprising result because one usually expects such lubricant molecules to reduce rather than enhance friction. On the other hand, if the mobile molecules are much more strongly attached to one surface than the other, they will act as randomly distributed pinning sites belonging to the surface to which they are strongly attached, and it was argued in Ref. 2 that molecular level random defects on the surface will not lead to static friction. Thus, an important ingredient in these molecules’ leading to static friction is the relative strength of the interactions of the lubricant molecules with the two surfaces. We have done simple calculations which demonstrate that when the interaction of a molecule with the two surfaces is nearly of equal strength, the system exhibits multistability (i.e., the molecule can have two or more possible equilibrium positions for a given relative displacement of the two wells, one of which becomes unstable). This opens the exciting possibility that the relative strengths of the bonding to each of the surfaces of molecules trapped at an interface can be responsible for whether the molecules reduce or increase friction. It was argued by Caroli and co-workers  that without multistability there is no static or dry friction. There have been recent molecular dynamics studies of slow speed kinetic friction which relate their results to the mechanism of Ref. 4, both in one dimensional and two dimensional models. The present work differs from Ref. 5 in that we have developed an adiabatic approximation method for locating Tomlinson-like potential instabilities which result in ”dry friction” in the Muser-Robbins picture. We feel that our adiabatic approximation method is more suited to the ”dry friction” problem than molecular dynamics because it is better able to deal with the slow speed sliding limit.

The model we have have studied consists of two rigid surfaces with a dilute concentration of particles trapped between them. To zeroth order, we neglect the particle-particle interactions. The surfaces are represented by two identical two dimensional periodic potentials, which are rotated relative to each other at an arbitrary angle, as this is the usual situation at an interface. We model the potential function acting on a mobile molecule due to each surface by the Steele potential in the limit in which the molecule is not too close to either surface (compared to a lattice constant). For one surface (surf1), it is given by

$$v_1(x,y)=v_0\underset{𝐆}{}e^{i𝐆𝐫}=$$

$$v_0\{2cos[(2\pi /a)x]cos[(2\pi /3^{1/2}a)y]]+cos[(4\pi /3^{1/2}a)y]\},$$
$`(1)`$
where the vectors G denote the smallest reciprocal lattice vectors of a triangular lattice of lattice constant a and $`v_0`$ is the strength of the potential. This approximate potential is valid if the surfaces are just barely touching (but this is not contactless friction). We chose for the potential of the second surface (surf2), the potential given in Eq. (1) rotated by $`\varphi `$ and translated by $`(\mathrm{\Delta }x,\mathrm{\Delta }y).`$ Then this potential is given by $`v_2(x,y)=v_1(x^{},y^{})`$, where $`x^{}=(x+\mathrm{\Delta }x)cos(\varphi )+(y+\mathrm{\Delta }y)sin(\varphi )`$ and $`y^{}=(x+\mathrm{\Delta }x)sin(\varphi )+(y+\mathrm{\Delta }y)cos(\varphi ),`$ where, $`\varphi `$ is the rotation angle, and the displacement parameters $`\mathrm{\Delta }x`$ and $`\mathrm{\Delta }y`$ are given by: $`\mathrm{\Delta }x=s_0cos(\theta )+bsin(\theta )`$ and $`\mathrm{\Delta }y=s_0sin(\theta )bcos(\theta ).`$ Here, s0 = vt where v is the velocity of sliding of surf2 relative to surf1 along a direction making an angle $`\theta `$ with the x-axis. The minimum at the origin of surf2 is moving along a path displaced a distance b, the distance of closest approach, normal to the path with respect to the minimum at the origin of surf1.

Since we are neglecting intermolecular interaction, we study a single molecule placed at random within the Wigner Seitz unit cell of surf1 containing the origin, for an arbitrary value of b. We assume that each molecule will move to the nearest minimum of $`v_1+v_2`$. The resulting potential minimum reaches its smallest value when the two surfaces have slid until the two minima are at their distance of closest approach b. Therefore, the resulting potential minimum can only become unstable and disappear after this point, since before it the minimum is getting deeper. Thus we need only begin our search for instabilities for wells that are at their distance of closest approach. Because this potential is a function of time, the existence of of these minima is time dependent. As the minimum disappears, the particle will drop to another potential minimum of lower energy, resulting in a gain of kinetic energy, which is assumed to get quickly transferred to phonons and electronic excitations of the surfaces. This is the mechanism for frictional energy dissipation. We have studied Eq. (1) using this method, but it is equally applicable to any two periodic or disordered potentials, representing the two surfaces.

In order to locate minima, and to track their positions and and stability as our surfaces slide past one another, we first place a particle at a random position at the interface and use a Montecarlo routine to move it to the nearest potential minimum. In order to predict where the minimum will move during sliding, we use the fact that the force on a particle at the potential minimum $`(x_0(t),y_0(t))`$ remains identically zero for all time in the adiabatic approximation to find velocity at which the minimum is moving. Then, we have

$$\frac{d}{dt}\frac{v}{x}(x_0(t),y_0(t),t)=\frac{^2v}{x^2}|_0\frac{dx}{dt}+\frac{^2v}{xy}|_0\frac{dy}{dt}+\frac{^2v}{xt}|_0=0,$$
$`(2a)`$
$$\frac{d}{dt}\frac{v}{y}(x_0(t),y_0(t),t)=\frac{^2v}{y^2}|_0\frac{dy}{dt}+\frac{^2v}{xy}|_0\frac{dx}{dt}+\frac{^2v}{yt}|_0=0.$$
$`(2b)`$
We then solve the above equations for the instantaneous velocities of the minimum as the surfaces slide as follows:

$$\frac{dx}{dt}=\frac{1}{D_0}\frac{^2v}{xy}|_0\frac{^2v}{yt}|_0\frac{^2v}{y^2}|_0\frac{^2v}{xt}|_0,$$
$`(3a)`$
$$\frac{dy}{dt}=\frac{1}{D_0}\frac{^2v}{xy}|_0\frac{^2v}{xt}|_0\frac{^2v}{x^2}|_0\frac{^2v}{yt}|_0.$$
$`(3b)`$
Multiplying the velocity by the time step gives us the approximate new position of the minimum after sliding. The term in both dominators above, which we have designated as $`D_0`$, is given by

$$D_0=\frac{^2v}{x^2}_0\frac{^2v}{y^2}_0|\frac{^2v}{xy}|_0^2.$$
$`(4)`$
It plays a critical role in our algorithm. It is known as the Gaussian curvature (for extrema points). When $`D_0=0`$ an instability occurs. Furthermore, Eqs. 3 depend on the inverse of $`D_0`$. For this reason, the time step between successive relative displacements as the surfaces slide must be scaled by $`D_0`$ as we approach a minimum.

The 2nd order Taylor series expansion of the potential, assumed to be with respect to the location of the nearest minimum,

$$v(x,y)=v(x_0,y_0)+\frac{v}{x}|_0\mathrm{\Delta }x+\frac{v}{y}|_0\mathrm{\Delta }y$$

$$+(1/2)\frac{^2v}{x^2}|_0\mathrm{\Delta }x^2+(1/2)\frac{^2v}{x^2}|_0\mathrm{\Delta }x^2+(1/2)\frac{^2v}{xy}|_0\mathrm{\Delta }x\mathrm{\Delta }y,$$
$`(5)`$
is now used to determine more accuratedly the location of the new minimum. The first order derivatives vanish, since we assume that we are expanding about the true minimum. The second order derivatives can, to 2nd order, be replaced by the second order derivatives at the present position of the particle, provided we are close to the actual minimum. The quantities $`\mathrm{\Delta }x=(x_0x_{pp})`$ and $`\mathrm{\Delta }y=(y_0y_{pp})`$ are then the approximate distances, along the x and y directions, between the particle’s present position (pp), and where the actual minimum is. In order to use the force components felt by the particle at it’s present location to find $`\mathrm{\Delta }x`$ and $`\mathrm{\Delta }y`$, we differentiate the above 2nd order approximation with respect to both x and y, obtaining an approximation for the force components near the true minimum.

$$\frac{v}{x}=\frac{^2v}{x^2}|_{pp}\mathrm{\Delta }x+\frac{^2v}{xy}|_{pp}\mathrm{\Delta }y,$$
$`(6a)`$
$$\frac{v}{y}=\frac{^2v}{y^2}|_{pp}\mathrm{\Delta }y+\frac{^2v}{xy}|_{pp}\mathrm{\Delta }x.$$
$`(6b)`$
Eqs. (6a) and (6b) are solved for $`\mathrm{\Delta }x`$ and $`\mathrm{\Delta }y`$ to give

$$\mathrm{\Delta }x=\frac{1}{D}\frac{^2v}{y^2}|_{pp}\frac{v}{x}|_{pp}\frac{^2v}{xy}|_{pp}\frac{v}{y},$$
$`(7a)`$
$$\mathrm{\Delta }y=\frac{1}{D}\frac{^2v}{x^2}|_{pp}\frac{v}{x}|_{pp}\frac{^2v}{xy}|_{pp}\frac{v}{x},$$
$`(7b)`$
where D is the quantity given in Eq. (4) but evaluated at the point $`(x_{pp},y_{pp})`$. The derivatives in Eq. (7) are found from the potential $`v_1+v_2`$ defined in Eq. (1) and in the discussion under it. If the particle is close to the minimum, this procedure converges very quickly to the true minimum. How quickly it converges, however, is dependent on the size of the quantity D.

In our algorithm, we compute $`D_0`$. The second derivatives of the potential form a two dimensional 2nd rank tensor, which can be diagonalized for appropriate orientation of the coordinate axes. $`D_0`$ is equal to the product of these diagonal elements. The xx component defines a parabola along the x-direction, and the yy component defines another along the y-direction. If both components are positive, one has a minimum, if both are negative, a maximum, and if one is positive and one is negative, then one has an instability, if the third order term in the Taylor series of Eq. (5) is nonzero and a minimum otherwise. When the minimum first becomes unstable, one of the eigenvalues, and hence $`D_0`$, goes to zero, we may have an instability. A typical instability is illustrated in Fig. 1, which shows a potential minimum which has become unstable, in the sense that one wall of the well minimum has disappeared, allowing a particle located in this minimum to flow into a neighboring minimum, which is also shown in this figure.

Our method allows us to track the position of a minimum until it becomes unstable, at which point we can locate the new minimum into which an unseated particle will next fall into. This allows us to calculate the drop in potential energy that such a particle would undergo, that we associate with the energy loss due to friction. The total frictional energy loss between our two surfaces would then be the sum of the energy drop for each particle every time it experiences an instability. Instead of doing a full simulation of many particles at an interface, which would be highly time consuming in the slow speed sliding limit, we have chosen to examine the motion in the adiabatic approximation of a single particle for various rotation angles $`\varphi `$ and angles of sliding $`\theta `$. Then, a simple average is taken over the possible energy drops that occur for the various instabilities, in order to find the average energy loss between two surfaces, as a result of their sliding motion, for any number of particles. An absolute minimum of the total potential is a result of the coalescence of two minima, one from each surface. Because of the periodicity of the surfaces, as these two minima slide past one another (for fixed values of $`\varphi `$ and $`\theta `$), only one parameter is needed to describe the behaviors for the resulting potential minimum, the distance of closest approach b defined above. Because of this, we can examine all possible behaviors of a minimum of the total potential for fixed values of $`\varphi `$ and $`\theta `$ by considering the behavior of the minimum that results from the overlap of the two central minima as a function of the parameter b. The results will give us all possible instabilities a single particle may undergo anywhere on the surface for a given rotation angle $`\varphi `$ and angle of sliding $`\theta `$. From these results we can determine the average energy lost per particle per instability, and from this we can estimate the average frictional force between the two surfaces. Our results for one value of $`\theta `$ and $`\varphi `$ are illustrated in the first two columns of table 1. Runs were made for all values of $`0<b/a<0.5`$ with a spacing of 0.02. Values of b/a for wich no instabilities were found are not listed in the table.

In order to estimate the force of friction, we first find $`<\mathrm{\Delta }E>`$, the mean value of the energy drop in an instability for each value of $`\theta `$ and $`\varphi `$. For example, for the values given in table 1, we obtain $`<\mathrm{\Delta }E>=0.0667v_0`$. The mean value of the force of friction is given by the $`<\mathrm{\Delta }E>/<\mathrm{\Delta }x>`$, were $`<\mathrm{\Delta }x>`$ denotes the mean distance that the two surfaces must be slid in order to find an instability. Since $`<\mathrm{\Delta }x>`$ is of the order of a lattice spacing, which is of the order of $`3\times 10^8cm`$, and since the potential strength $`V_0`$ is of the order of 0.01980 eV, we obtain a force of friction per molecule at the interface of the order of $`7.044\times 10^8dyn`$ for $`\theta =0.327`$ rad and $`\varphi =0.1309`$ rad. The values of $`<\mathrm{\Delta }E>`$ for other values of $`\theta `$ and $`\varphi `$ that we considered were of similar magnitude. If a unit cell area of a surface is of the order of $`10^{15}cm^2`$ and there is a concentration of molecules (i.e. the number of molecules per unit cell) of 0.01, we obtain a frictional stress (i.e., the force of friction per $`cm^2`$ of contact area) of $`7.044\times 10^5dyn/cm^2`$. Then an interface of total area $`1cm^2`$ with an area of contact (at asperities) which is 2 percent of this value, will exhibit a force of friction of $`0.02cm^2`$ times the frictional stress, or about $`10^4dyn`$ or about 0.1 N, which is a reasonable value.

We have repeated our procedure for the case in which the strengths of the potentials of the two surfaces, denoted above by $`v_0`$ differ. Our results for one set of values of $`\theta `$ and $`\varphi `$ are given in the last two columns of table 1. Column 3 gives the maximum amount that $`v_0`$ for surf1 can be increased and still get instabilities and column 4 gives the maximum amount that $`v_0`$ can be increased for surf2 and still get instabilities. (There is an assymmetry between the surfaces because the angles beteen the direction of sliding and the axes of the two surfaces differ.) We find that once the strengths of the two surface potentials differ by at most 0.3 percent, instabilities are no longer found. This implies that at least at zero temperature, there will be no kinetic friction at slow sliding speeds. As mentioned earlier, for large differences in potential strengths this is not an unexpected result because in that case the mobile molecules at the interface are much more strongly attached to one surface than the other. This is essentially the case of two surfaces in contact at randomly placed points of contact, which was considered in Refs. 1-3. There it was found that there is no static friction. Since the existence of static and kinetic friction require that there be instabilities, and since it was shown in Refs. 1-3 that there is no static friction, it is also likely that there will be no slow speed kinetic friction in this case. The lack of instabilities, and hence slow speed kinetic friction, when the potential strengths differ by small amounts, comes as a surprise. Since we did find near instabilities (i.e., a potential wells bounded by a very low ridge in one direction) for case of surfaces whose potential strengths differ by only a few percent, the possibility still exists that there will still be friction once Boltzmann’s constant times the temperature becomes comparable to these low potential ridges bounding nearly unstable potential wells. An earlier treatment of this problem for two surfaces which consist of a random or periodic array of rotationally symmetric Gaussian potential wells shows that the minima of the net potential acting on a mobile molecule at this model interface will always become unstable as the surfaces slide relative to each other. Furthermore, a Gaussian potential well placed at random on one surface, to represent a local defect, can always result in an instability, if its depth is greater than $`v_0`$ . Therefore, we concluded that for this model, there will always be dry friction for any nonzero temperature.

Our conclusion is that although the array of Gaussian potentials treated in Ref. 8, which could represent imperfections of the surfaces, appears to always exhibit dry friction, the model potential considered in this work, which should describe two perfectly periodic surfaces, only exhibits significant dry friction when the strengths of the two surface potentials are nearly equal. We have also performed molecular dynamic simulations which support the conclusions of the procedure used in this work.

###### Acknowledgements.

I wish to thank the Department of Energy (Grant DE-FG02-96ER45585).

2


text:
# Tackling Systematic Errors in Quantum Logic Gates with Composite Rotations

## I Introduction

Quantum computers bennett00  are information processing devices that use quantum mechanical effects to implement algorithms which are not accessible to classical computers, and thus to tackle otherwise intractable problems shor99 . Quantum computers are extremely vulnerable to the effects of errors, and considerable effort has been expended on alleviating the effects of random errors arising from decoherence processes shor95 ; steane96 ; steane99 . It is, however, also important to consider the effects of systematic errors, which arise from reproducible imperfections in the apparatus used to implement quantum computations.

The effects of systematic errors are clearly visible in nuclear magnetic resonance (NMR) experiments ernst87  which have been used to implement small quantum computers cory96 ; cory97 ; gershenfeld97 ; jones98c ; jones01a ; vandersypen01 . Implementing complex quantum algorithms require a network of many quantum logic gates, which for an NMR implementation translates into even longer cascades of pulses. In these cases small systematic errors in the pulses (which can be ignored in many conventional NMR experiments) accumulate and have significant effects.

It makes sense to consider systematic errors as some of them can be tackled relatively easily. In the Bloch picture, where unitary operations are visualized as rotations of the Bloch vector on the unit sphere, systematic errors are expressed as rotational imperfections. The sensitivity of the final state to these imperfections can be much reduced by replacing single rotations with composed rotations as discussed below.

## II Systematic errors in NMR quantum computers

Any implementation of a quantum computer requires quantum bits (qubits) on which the quantum information is stored, and quantum logic gates which act on the qubits to process the quantum information. Fortunately it is only necessary to implement a small set of quantum logic gates, as more complex operations can be achieved by joining these gates together to form logic circuits. A simple and convenient set comprises a range of single qubit gates together with one or more two qubit gates, which implement conditional evolutions and thus logical operations barenco95 .

NMR quantum computers are implemented jones01a  using the two spin states of spin-1/2 atomic nuclei in a magnetic field as the qubits. Transitions between these states, and thus single qubit gates, are achieved by the application of radio frequency (RF) pulses. Two qubit gates require some sort of spin–spin interaction, which in NMR is provided by the scalar spin–spin coupling ($`J`$ coupling) interaction. While this does not have quite the form needed for standard two qubit gates, it can be easily sculpted into the desired form by combining free evolution under the background Hamiltonian (which includes spin–spin coupling terms) with the application of single qubit gates jones01a .

As single qubit gates involve the application of external fields they are vulnerable to systematic errors in these fields. In the ideal case, the application of a RF field in resonance with the corresponding transition with relative phase $`\varphi `$ (in the rotating frame ernst87 ) will drive the Bloch vector through some angle about an axis orthogonal to the $`z`$-axis and at an angle $`\varphi `$ to the $`x`$-axis. The rotation angle, $`\theta `$, depends on the nutation rate induced by the RF field, usually written $`\nu _1`$, and the duration of the pulse, $`\tau `$. In practice the RF field is not ideal, and this leads to two important types of systematic errors, pulse length errors and off-resonance effects ernst87 ; freeman97b .

Pulse length errors occur when the duration of the RF pulse is set incorrectly, or (equivalently) when the RF field strength deviates from its nominal value, so that the rotation angle achieved deviates from its theoretical value. Within NMR this effect is most commonly observed as a result of spatial inhomogeneity in the applied RF field, so that it is impossible for all the spins within a macroscopic sample to experience the same rotation angle. Off-resonance effects arise when the RF field is not quite in resonance with the relevant transition, so that the rotation occurs around some tilted axis.

Composite pulses ernst87 ; freeman97b ; levitt86  are widely used in NMR to minimize the sensitivity of the system to these errors by replacing simple rotations with composite rotations which are less susceptible to such effects. However, conventional composite pulse sequences are rarely appropriate for quantum computation because they usually incorporate assumptions about the initial state of the spins. Such starting states are not known for pulses in the middle of complex quantum computations, and it is therefore necessary to use fully-compensating (type A) composite pulse sequences levitt86 , which work for any initial state. Composite pulses of this kind, which do not offer quite the same degree of compensation as is found with more conventional sequences, are of little use in conventional NMR, and have received relatively little study. They are, however, ideally suited to quantum computation.

## III Off-resonance Errors

The problem of tackling off-resonance errors was initially studied by Tycko tycko83 ; his results were then extended by Cummins and Jones cummins00 ; cummins01 . Here we describe two families of composite pulses which can be used to compensate for off-resonance errors, and show how they can be derived using quaternions.

The original method used to develop many type A composite pulse sequences tycko83 ; cummins00 ; cummins01  was based on dividing the propagator describing the evolution of the quantum system into intended and error components, and then seeking to minimise the error term. While this approach is effective, it is cumbersome, and a much simpler approach can be adopted for single qubit gates, which are simply rotations on the Bloch sphere and so can be modelled by quaternions. The quaternions corresponding to individual pulses can be multiplied together to give a quaternion description of the composite pulse, which can then be compared with the quaternion of the ideal system.

A quaternion is often thought of as a vector with four coefficients, but when describing a rotation it is more useful to regroup these coefficients as a scalar and a three-vector,

$$𝗊=\{s,𝐯\}$$
(1)
where

$$s=\mathrm{cos}(\theta /2)$$
(2)
depends solely on the rotation angle, $`\theta `$, and

$$𝐯=\mathrm{sin}(\theta /2)𝐚$$
(3)
depends on both the rotation angle, $`\theta `$, and a unit vector along the rotation axis, $`𝐚`$. Thus the quaternion describing an on-resonance pulse with phase angle $`\varphi `$ is

$$𝗊_{\theta \varphi }=\{\mathrm{cos}(\theta /2),\mathrm{sin}(\theta /2)\{\mathrm{cos}(\varphi ),\mathrm{sin}(\varphi ),0\}\}.$$
(4)
An off-resonance pulse is conveniently parameterised by its off-resonance fraction $`f=\delta /\nu _1`$ (where $`\delta `$ is the off-resonance frequency, and $`\nu _1`$ the nutation rate), and is described by the quaternion

$$𝗊_{\theta \varphi }=\{\mathrm{cos}(\theta ^{}/2),\frac{\mathrm{sin}(\theta ^{}/2)}{\sqrt{1+f^2}}\{\mathrm{cos}(\varphi ),\mathrm{sin}(\varphi ),f\}\}$$
(5)
where $`\theta ^{}=\theta \sqrt{1+f^2}`$, and $`\theta `$ is now the nominal rotation angle, that is the rotation achieved when $`f=0`$. The quaternion describing a sequence of pulses is obtained by multiplying the quaternions for each pulse according to the rule

$$𝗊_\mathrm{𝟣}𝗊_\mathrm{𝟤}=\{s_1s_2𝐯_\mathrm{𝟏}𝐯_\mathrm{𝟐},s_1𝐯_\mathrm{𝟐}+s_2𝐯_\mathrm{𝟏}+𝐯_\mathrm{𝟏}𝐯_\mathrm{𝟐}\}.$$
(6)
Finally, two quaternions can be compared using the quaternion fidelity levitt86

$$(𝗊_\mathrm{𝟣},𝗊_\mathrm{𝟤})=|𝗊_\mathrm{𝟣}𝗊_\mathrm{𝟤}|=|s_1s_2+𝐯_\mathrm{𝟏}𝐯_\mathrm{𝟐}|$$
(7)
(it is necessary to take the absolute value, as the two quaternions $`\{s,𝐯\}`$ and $`\{s,𝐯\}`$ correspond to equivalent rotations, differing in their rotation angle by integer multiples of $`2\pi `$).

Following our previous work cummins00  we seek to tackle off-resonance errors in a $`\theta _x`$ pulse using a sequence of three pulses applied along the $`x`$, $`x`$ and $`x`$ axes; pulses with any other phase angle can then be trivially derived by simply adding the desired value to the phase angles of all the pulses in the sequence. Such sequences can be described completely by the nominal rotation angles of the three pulses, $`\theta _1`$, $`\theta _2`$ and $`\theta _3`$. The composite quaternion for this composite pulse is complicated, but the situation can be greatly simplified by expanding it as a Maclaurin series in $`f`$ and neglecting all terms above the first power. This gives

$$s=\mathrm{cos}\left(\frac{\theta _1\theta _2+\theta _3}{2}\right)$$
(8)
and

$$\begin{array}{c}𝐯=\{\mathrm{sin}\left(\frac{\theta _1\theta _2+\theta _3}{2}\right),\mathrm{sin}\frac{\theta _2}{2}\mathrm{sin}\left(\frac{\theta _1\theta _3}{2}\right),\hfill \\ \hfill f(2\mathrm{cos}\left(\frac{\theta _2\theta _3}{2}\right)\mathrm{sin}\frac{\theta _1}{2}\mathrm{sin}\left(\frac{\theta _1\theta _2\theta _3}{2}\right))\},\end{array}$$
(9)
while the ideal quaternion has the form

$$\{\mathrm{cos}(\theta /2),\{\mathrm{sin}(\theta /2),0,0\}\}.$$
(10)
It now remains to chose the three nominal rotation angles so that these equations agree.

First we note that in order to achieve the correct rotation angle, $`s=\mathrm{cos}(\theta /2)`$, we must choose our angles such that $`\theta _1\theta _2+\theta _3=\theta +2a\pi `$ (where $`a`$ is any integer). We also note that the $`y`$ component of $`𝐯`$ should equal zero, and that this can be achieved by choosing $`\theta _1=\theta _3+2b\pi `$ (where $`b`$ is any integer). These two choices give

$$𝐯=\{\mathrm{sin}\frac{\theta }{2},\mathrm{\hspace{0.33em}0},f\left(\mathrm{sin}\frac{\theta }{2}2\mathrm{sin}\left(\frac{\theta }{2}\theta _1\right)\right)\}.$$
(11)
Finally we choose $`\theta _1`$ such that the $`z`$ component of $`𝐯`$ equals zero; this gives

$$\theta _1=\frac{\theta }{2}\mathrm{arcsin}\left(\frac{\mathrm{sin}(\theta /2)}{2}\right).$$
(12)
Combining this value with our previous relations between the angles gives

$`\theta _1`$ $`=2n_1\pi +{\displaystyle \frac{\theta }{2}}\mathrm{arcsin}\left({\displaystyle \frac{\mathrm{sin}(\theta /2)}{2}}\right)`$ (13)
$`\theta _2`$ $`=2n_2\pi 2\mathrm{arcsin}\left({\displaystyle \frac{\mathrm{sin}(\theta /2)}{2}}\right)`$ (14)
$`\theta _3`$ $`=2n_3\pi +{\displaystyle \frac{\theta }{2}}\mathrm{arcsin}\left({\displaystyle \frac{\mathrm{sin}(\theta /2)}{2}}\right)`$ (15)
where $`n_1`$, $`n_2`$ and $`n_3`$ are integers, subject to the physical restriction that the resulting pulse angles must be positive.

These solutions have the same general form as those found previously cummins00 . Although they appear to differ in detail the expressions are, in fact, identical: taking the values $`n_1=1`$, $`n_2=1`$ and $`n_3=0`$ gives our previous family of solutions cummins00 , referred to by the acronym corpse (Compensation for Off-Resonance with a Pulse SEquence). This family is now seen to be just one member of a larger group of families. To choose between these it is necessary to look at higher order terms, and this is most conveniently achieved using the quaternion fidelity, Equation 7. As a baseline we take the fidelity of a single off-resonance $`\theta _\varphi `$ pulse compared with its (ideal) on-resonance form,

$$1+f^2\left(\frac{\mathrm{cos}\theta 1}{4}\right)$$
(16)
where terms in $`f^4`$ and higher have been neglected. Note that the fidelity only contains even order terms in $`f`$ as the composite pulse perform symmetrically for positive and negative values of $`f`$.

As expected all members of our general group of solutions result in much better fidelities; in particular the term in $`f^2`$ is always completely removed. The behaviour of the term in $`f^4`$ is much more complicated, but it can be shown that this term depends *only* on the value of $`n=n_1n_2+n_3`$, that is the total number of *additional* $`2\pi `$ rotations performed by the composite pulse sequence, and has the smallest absolute value when the three integers are chosen so that $`n=0`$. As our previous values ($`n_1=1`$, $`n_2=1`$ and $`n_3=0`$) are the smallest numbers that fit this criterion, it seems that the corpse family of pulse sequences is indeed the best member of this group. The only other family of interest is that with $`n_1=0`$, $`n_2=1`$ and $`n_3=0`$, previously referred to as short-corpse cummins01 ; while this performs less well than corpse it is somewhat shorter. Numerical values of individual pulse rotation angles for corpse sequences with a variety of target angles are given in Table 1.

The performance of the corpse sequence for a $`180^{}`$ pulse is demonstrated in Figure 1;

the corpse pulse performs better than a simple pulse as long as $`|f|0.663`$. For smaller values of $`\theta `$ the effective range of $`f`$ is reduced, but not dramatically so: for a $`30^{}`$ pulse the corpse pulse outperforms a simple pulse as long as $`|f|0.297`$.

## IV Pulse length errors

A similar approach can be used to develop composite pulses to tackle pulse length errors. As before we begin with a sequence of three pulses, but the subsequent development is quite different. In particular we allow the three pulses to have arbitrary phase angles, as well as arbitrary rotation angles, thus giving us six variable parameters, although this number is soon reduced to three.

The quaternion corresponding to each pulse takes the simple form

$$𝗊_{\theta \varphi }=\{\mathrm{cos}(\theta ^{}/2),\mathrm{sin}(\theta ^{}/2)\{\mathrm{cos}(\varphi ),\mathrm{sin}(\varphi ),0\}\}.$$
(17)
where $`\theta ^{}=\theta (1+g)`$ is the *actual* rotation angle achieved by a pulse with nominal rotation angle $`\theta `$, and $`g`$ is the fractional error in the pulse power. The quaternion describing the composite pulse is very complicated, but can be simplified by restricting attention to the time symmetric case, where $`\theta _1=\theta _3`$ and $`\varphi _1=\varphi _3`$. This automatically ensures that the composite quaternion has no $`z`$ component, as any time symmetric sequence of rotations about axes in the $`xy`$ plane is itself a rotation about an axis in the $`xy`$ plane.

Even after this simplification, the composite quaternion remains extremely complicated. To make further progress we note that a composite pulse of this kind has been previously described for the case of a $`180^{}`$ rotation: the sequence

$$180_{60}\mathrm{\hspace{0.17em}180}_{300}\mathrm{\hspace{0.17em}180}_{60}$$
(18)
will perform a $`180_x`$ rotation with compensation for pulse length errors (see tycko84 , but note the corrected phase angles). It seems likely that other members of this family will have *either* $`\theta _1=\pi `$ or $`\theta _2=\pi `$; both possibilities were initially explored, but the second choice seemed more productive and forms the basis of our subsequent work.

As before, the composite quaternion can be expanded as a Maclaurin series in $`g`$, and it is most useful to concentrate on the first order error term. This can be set equal to zero by choosing

$$\varphi _2=\varphi _1\pm \mathrm{arccos}(\pi /2\theta _1)$$
(19)
and, for consistency with equation 18, we will use the minus sign in future. Sequences obeying this equation will be insensitive to pulse length errors; the rotation and phase angle can then be adjusted by choosing suitable values for $`\theta _1`$ and $`\varphi _1`$. As before we will derive values for a $`\theta _x`$ pulse; pulses with other phase angles can be obtained by offsetting all the phase angles by the desired amount.

Solving these equations is complex, but the solutions are fairly straightforward:

$`\theta _1=\theta _3`$ $`=\text{arcsinc}\left({\displaystyle \frac{2\mathrm{cos}(\theta /2)}{\pi }}\right)`$ (20)
$`\theta _2`$ $`=\pi `$ (21)
$`\varphi _1=\varphi _3`$ $`=\mathrm{arccos}\left({\displaystyle \frac{\pi \mathrm{cos}\theta _1}{2\theta _1\mathrm{sin}(\theta /2)}}\right)`$ (22)
$`\varphi _2`$ $`=\varphi _1\mathrm{arccos}(\pi /2\theta _1)`$ (23)
where $`\text{sinc}(x)`$ is defined as $`\mathrm{sin}(x)/x`$. We refer to this as a Short Composite ROtation For Undoing Length Over and Under Shoot or scrofulous sequence.

Numerical values of individual pulse rotation and phase angles for a variety of target angles are given in Table 2.

The performance of scrofulous and plain $`180^{}`$ pulses are compared in Figure 2.

## V The BB1 family

Another approach to composite pulse design has been described by Wimperis wimperis94 . While sequences such as corpse and scrofulous seek a single composite pulse which performs the desired rotation with reduced sensitivity to errors, an alternative approach is to combine a naive pulse, which performs the desired rotation, with a sequence of error-correcting pulses, which partially compensate for imperfections. This approach appears to simplify the design of composite pulse sequences, and for the case of pulse length errors produces excellent results.

The form of the error correcting pulse sequence is quite tightly constrained, as it must have no overall effect in the absence of errors, but it must also retain sufficient flexibility that it can act against errors when they do occur. Here we concentrate on one particular form suggested by Wimperis wimperis94

$$180_{\varphi _1}\mathrm{\hspace{0.17em}360}_{\varphi _2}\mathrm{\hspace{0.17em}180}_{\varphi _1}$$
(24)
where the values of $`\varphi _1`$ and $`\varphi _2`$ remain to be determined. When placed in front of a $`\theta _x`$ pulse Wimperis refers to the entire sequence as BB1 wimperis94 , but as we will generalise his approach we refer to the error correcting sequence (Equation 24) as W1.

As before we evaluate the quaternion for the composite rotation (W1 followed by a $`\theta _x`$ pulse) in the presence of pulse length errors, and then expand this quaternion as a Maclaurin series in $`g`$, the fractional error in the pulse power. The $`y`$ and $`z`$ components in the first order error term are easily removed by setting $`\varphi _2=3\varphi _1`$; the remaining components can then be eliminated by choosing

$$\varphi _1=\pm \mathrm{arccos}\left(\frac{\theta }{4\pi }\right).$$
(25)
The positive solution is then identical to that previously described wimperis94 . Examining higher order error terms shows that this pulse sequence is even better than it first appears, as these choices also completely remove the second order error terms. As discussed below, this effect appears to be a property of the W1 sequence and its close relations.

It is easy to imagine a range of variations of the BB1 sequence. Most simply the W1 error correction sequence can be placed *after* the $`\theta _x`$ pulse, instead of before it. Unsurprisingly this has no effect: the solution is the same as before, and the performance of this reversed sequence is identical to that of BB1. More surprisingly the W1 sequence can be place in the middle of the $`\theta _x`$ pulse, so that the overall sequence

$$(\theta /2)_x\text{W1}(\theta /2)_x$$
(26)
is time symmetric. Indeed the W1 pulse can be placed at *any* point within the $`\theta _x`$ pulse, with almost identical effects. The form of the composite quaternion depends slightly on where the W1 pulse is placed, but the fidelity of the pulse sequence is unchanged: all error terms below sixth order are cancelled, with the size of the sixth order term depending on the value of $`\theta `$.

Numerical values of pulse phase angles for a variety of target angles are given in Table 3.

The performance of the BB1 and plain $`180^{}`$ pulses are compared in Figure 3.

For all target angles below $`180^{}`$ the BB1 composite pulse outperforms a simple pulse when $`|g|<1`$.

Another simple variation is to use two or more error correcting sequences; as before these can be placed at various different points around or within the $`\theta _x`$ pulse. For simplicity we assume that all the error correcting sequences are identical to one another, and have the same general form as W1. In this case it can be shown that the correction sequences, which we call Wn, have phase angles given by $`\varphi _2=3\varphi _1`$ and

$$\varphi _1=\pm \mathrm{arccos}\left(\frac{\theta }{4n\pi }\right).$$
(27)
where $`n`$ is the total number of sequences used. As before the fidelity is independent of where the Wn sequences are placed, but it does depend on the value of $`n`$. The second and fourth order error terms are cancelled in all cases, and the size of the sixth order error term now depends on both $`\theta `$ and $`n`$. The smallest sixth order term is achieved when $`n=2`$, but the term is not completely removed. The gain over $`n=1`$ is fairly small, and in practice the simpler composite pulses based on the W1 sequence are likely to be the most effective.

Having varied the position and number of the error correcting pulse sequences the next logical step is to vary their form. In principle any sequence that has no overall effect in the absence of errors could be used. In practice we find that many possible sequences allow the second order error term in the fidelity expression to be removed, but the simultaneous cancellation of second and fourth order errors seems to be a special feature of the Wn family of sequences.

Given the success of this approach to tackling pulse length errors, it seems obvious to apply the method to tackle off-resonance effects. As yet, however, this approach has had no success.

## VI Simultaneous Errors

So far we have only considered the case of *either* off-resonance effects *or* pulse length errors being present. In reality both problems may well occur simultaneously. It is therefore important to consider how such simultaneous errors might be tackled. Ideally we would like to design pulse sequences which can compensate for both problems at the same time; this, however, is a complicated and as yet unresolved problem, and here we simply analyse the sensitivity of each of our pulse sequences to the *other* kind of error.

We proceed as before, calculating composite pulse and simple pulse quaternions in the presence of errors, and determining the quaternion fidelity. This fidelity can then be expanded as a Maclaurin series in the error, and the lower order terms examined. Note that this procedure still assumes that only one type of error is present at a time; in order to detail with the case where both errors are present *simultaneously* it would be possible to use a Maclaurin expansion in both errors, but this is unlikely to lead to much insight. Instead we will simply plot the fidelity as function of both errors for some chosen target angle.

We begin by considering the response of the corpse pulse sequence to pulse length errors. In the absence of off-resonance effects the behaviour of corpse is trivial to calculate, as the three pulses are applied along the $`+x`$, $`x`$ and $`+x`$ axes, so that the behaviour is identical to that of a simple pulse. The behaviour of a $`180^{}`$ pulse in the presence of simultaneous errors is shown in Figure 4.

The behaviour of the scrofulous pulse sequence is difficult to calculate for general target rotation angles, due to the dependence of $`\theta _1`$ on the arcsinc function, and so we concentrate on the case of $`180^{}`$ pulses. For this case the dependence of the fidelity on off-resonance effects is given by $`12f^2`$, while a simple pulse has a fidelity $`1f^2/2`$ (see Equation 16). In general scrofulous is considerably more sensitive to off-resonance effects than plain pulses.

Finally we consider the BB1 family of pulse sequences, taking the time-symmetrised version of BB1, Equation 26, as our standard. In this case we can solve the problem for any target rotation angle, and up to second order the result is identical to that of a plain pulse, Equation 16. Thus, unlike scrofulous, the BB1 sequence achieves its impressive tolerance to pulse length errors at little or no cost in sensitivity to off-resonance effects. This is confirmed for simultaneous errors by Figure 4.

## VII Conclusions

Composite pulses show great promise for reducing data errors in NMR quantum computers. More generally, any implementation of a quantum computer must be concerned on some level with rotations on the Bloch sphere, and so composite pulse techniques may find very broad application in quantum computing. Composite pulses are not, however, a panacea, and some caution must be exercised in their use.

The corpse pulse sequence appears to be the best approach for tackling small off-resonance errors (for large *known* off-resonance effects the resonance offset tailored, or rotten, scheme cummins01b  is preferable). For pulse length errors variations on the BB1 scheme of Wimperis wimperis94  give the best results; the scrofulous family of pulses is less effective, but does have the advantage of being considerably shorter.

###### Acknowledgements.

HKC thanks NSERC (Canada) and the TMR programme (EU) for their financial assistance. JAJ thanks the Royal Society of London for financial support.