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# Chandra Study of Young Stellar Objects in the NGC 1333 Star-forming Cloud

## 1 Introduction

NGC 1333 is a star formation region within the Perseus molecular cloud complex noted for its large population of protostars and young stellar outflows. Named for a reflection nebula illuminated by B-type members of the Per OB2 association and lying in the Lynds 1450 dark cloud (Barnard 205), near-infrared (IR) imaging surveys revealed two embedded clusters of about 150 low- and intermediate-mass young stars within the inner parsec (Aspin, Sandell, & Russel, 1994; Lada, Alves, & Lada, 1996). The northern cluster includes the reflection nebula, while the southern cluster is associated with dense molecular material surrounding HH 7-11. Both clusters are associated with concentrations of dense molecular material seen in H2CO, CS, and CO molecular-line observations (Lada et al., 1974; Warin et al., 1996; Knee & Sandell, 2000).

Members of NGC 1333 produce an astonishing profusion of outflows with at least 17 young stellar objects (YSOs) ejecting Herbig-Haro objects, H2 shocks and/or CO bipolar flows (Bally, Devine, & Reipurth, 1996). The kinetic energy of these outflows dominates the dynamics of the cloud. At least five objects are extremely young Class 0 protostars (Knee & Sandell, 2000; Looney, Mundy, & Welch, 2000; Chini et al., 2001). The large population of short-lived outflows, together with the K-band luminosity function, indicate that the star clusters are extremely young with a high star formation rate around $`4\times 10^5`$ M yr-1 over the past 1 Myr (Lada, Alves, & Lada, 1996).

Herbig-Haro (HH) objects are jets of shocked gas (Reipurth & Bally, 2001) which trace high-velocity bipolar outflows that all young stellar objects appear to produce shortly after their birth. In NGC 1333, several HH objects are powered by optically visible low-mass young stars that suffer relatively low extinction and seem not to be embedded within opaque cloud cores. Three of the irradiated jets exhibit unusual C-shaped symmetry, suggesting that the source stars, still forming protostars, have been ejected from the cluster core (Bally & Reipurth, 2001). NGC 1333 thus provides a unique opportunity to study protostellar X-ray emission with relatively little intervening absorption.

We adopt 318 pc for the distance to NGC 1333 based on the Hipparcos parallactic measurements of the Perseus OB2 association (de Zeeuw et al., 1999). Values around $`310318`$ pc were adopted in previous X-ray studies of NGC 1333 (Preibisch, 1997b; Preibisch, Neuhäuser, & Stanke, 1998; Preibisch & Zinnecker, 2002), substantially more distant than the value of 220 pc (Černis, 1990) used by other recent authors (e.g. Looney, Mundy, & Welch, 2000; Bally & Reipurth, 2001; Sandell & Knee, 2001). IC 348, a nearby star-forming region that is part of the Perseus molecular cloud complex as well, has also been the subject of recent Chandra studies (Preibisch & Zinnecker, 2001, 2002). These authors use the distance to IC 348 (310 pc) obtained by Herbig (1998), who shows that the photometric technique used by Černis (1993) to derive a distance of $`260\pm 16`$ pc to IC 348 infers earlier spectral types than direct spectroscopic measurements. Since Herbig’s arguments apply equally well to NGC 1333 and more precise distance estimates are unavailable for this confused region, we choose to adopt the Hipparcos distance to the OB association. This facilitates comparisons to the earlier X-ray studies but must be taken into account in quantitative comparisons with studies that use a smaller distance.

X-ray studies give a unique view of star forming regions (Feigelson & Montmerle, 1999). X-ray luminosities are elevated $`10^110^4`$ fold above main sequence levels during all phases of pre-main sequence evolution. X-ray surveys are particularly effective for identifying YSOs that no longer exhibit circumstellar disks and, with recent telescopes with good sensitivity in the hard X-ray band, can penetrate deep into molecular cloud cores. X-rays are tracers of YSO magnetic activity; the emission arises from plasma heated by violent magnetic reconnection flaring. The NGC 1333 clusters were observed in the soft X-ray band with the ROSAT High Resolution Imager by Preibisch (1997b). This 40 ks observation detected 16 YSOs, most with $`0<A_V<9`$ and intrinsic luminosities $`\mathrm{log}L_x29.3`$ to 31.2 erg s-1. The YSO SVS 16 was a notable exception with $`A_V26`$ and X-ray emission apparently constant at the unusually high level of $`\mathrm{log}L_x32.3`$ erg s-1 (Preibisch, Neuhäuser, & Stanke, 1998).

We present here a study of the region with the Chandra X-ray Observatory and its Advanced CCD Imaging Spectrometer (ACIS) detector. With its excellent mirrors and detectors, Chandra achieves an order of magnitude higher sensitivity and spatial resolution compared to ROSAT. More than half of the known cluster members are detected, penetrating deep into the X-ray luminosity function of the population. We first present data analysis methods (§2), provide source lists (§3), and discriminate between cluster members and background sources (§4). We then consider the X-ray stellar population (§5), summarize the K-band survey and the ACIS survey (§6), present the X-ray properties of the cluster as a whole (§7) and discuss in particular the X-ray emission from late B stars (§8), the X-ray properties of CTTs, WTTs (§9, §10), younger protostars, and outflow sources (§11), and a few other interesting sources (§12).

## 2 Observations and data analysis

### 2.1 ACIS Observation

The Chandra observation of NGC 1333 was performed on 12.96-13.48 July 2000 utilizing the ACIS imaging array (ACIS-I) consisting of four abutted front-side illuminated CCDs with a field of view of about $`17\mathrm{}\times 17\mathrm{}`$. The aimpoint of the array is $`3^h29^m06.1^s`$, $`+31^{}19\mathrm{}38\mathrm{}`$ (J2000) and the satellite roll angle (i.e., orientation of the CCD array relative to the north-south direction) is 95.7. The focal plane temperature is -120C. The total exposure time of our NGC 1333 image is 43.9 ks, but because of background flaring at the end of the observation (Figure 1), we utilize a reduced exposure time of 37.8 ks. Two of the CCDs of the ACIS-S spectroscopic array were also turned on, but these data will not be discussed here as the mirror point spread function is considerably degraded far off-axis. Detailed Chandra ACIS instrumental information can be found in Weisskopf et al. (2002) and at http://asc.harvard.edu.

### 2.2 Data selection and astrometric alignment

We start data analysis with the Level 1 processed event list provided by the pipeline processing at the Chandra X-ray Center. The energy and grade of each data event are then corrected for charge transfer inefficiency (CTI), applying the techniques developed by Townsley et al. (2000, 2002a). This provides a more uniform gain and improved energy resolution, accounting for the spatial redistribution of charge during the chip readout process. A sequence of cleaning operations follows to remove cosmic ray afterglows, hot columns/pixels, events arising from charged particles, and detector noise. These include filtering by ASCA grades (0,2,3,4,6), status bits, timeline, and background flaring due to solar activity. More extensive discussion of these methods is provided by Feigelson et al. (2002) \[hereafter F02\]. Note, however, that our treatment of spectral calibration is improved over the method described in that paper. The resulting ACIS-I image is shown in Figure 2.

The effect of solar protons is illustrated in Figure 1, which shows that background flaring occurred during the last 6 ks of the exposure. This is attributed to flares from solar active region 9077 which produced a rise in the GOES satellite $`>1`$ MeV solar proton fluence from $`10^1`$ to $`10^3`$ particles cm-2 s-1 sr-1 during 13.1-13.5 July, peaking at $`10^410^5`$ particles cm-2 s-1 sr-1 during 14.5-15.8 July. The Chandra flare onset coincided within two minutes of the geomagnetic Sudden Storm Commencement at 0945UT 13 July. This was the strongest solar proton event, and produced the worst geomagnetic storm, of the decade. Detailed information about solar activity during this period of time can be found on-line at http://www.sec.noaa.gov/weekly/weekly00.html.

To correct for possible systematic errors in the Chandra aspect system, which are typically around 1″, we compare the X-ray positions of 2 ACIS sources with their optical counterparts from the Tycho-2 catalog (BD +30549, BD +30547), and 10 ACIS sources in the inner 5′ field with optical counterparts from the USNO-A2.0 catalog. The resulting offset of $`0.26\mathrm{}`$ in right ascension and $`0.65\mathrm{}`$ in declination was applied to the ACIS field.

The ACIS image of NGC 1333 emerging from these data selection and alignment procedures is shown in Figure 2a. Sources are located with the wavdetect program within the CIAO data analysis system that performs a Mexican hat wavelet decomposition and reconstruction of the image (Freeman et al., 2002). Cosmic ray afterglow events were removed from the data and the energy range was restricted to $`0.58`$ keV for source detection. Wavelet scales ranging from 1 to 16 pixels in steps of $`\sqrt{2}`$ were used, where each pixel subtends $`0.5\mathrm{}\times 0.5\mathrm{}`$. To enhance selection sensitivity we run wavdetect separately for a series of three $`1024\times 1024`$ pixel concentric images at 1, 2 and 4 pixel resolutions for each of the three energy bands (soft $`0.52.0`$, hard $`2.08.0`$, full $`0.58.0`$ keV) with a source significance threshold of $`1\times 10^6`$. The merged catalog produced 117 sources. Eight sources appeared to be spurious upon visual inspection of the image. Repeating the detection procedure with a significance threshold of $`1\times 10^5`$ did not reveal any convincing new sources. Our source list thus contains 109 sources, tabulated in Table 1 and displayed in Figure 3 and Figure 4.

We then performed a visual search for faint sources, looking for concentrations of photons spatially coincident with known sources from near-IR (Lada, Alves, & Lada, 1996; Aspin, Sandell, & Russel, 1994), mm/submm (Chini et al., 2001; Sandell & Knee, 2001) and radio continuum (Rodríguez, Anglada, & Curiel, 1999) catalogs. We were careful to avoid biasing these results; no other information (e.g. IR magnitude) about the known sources was provided to the person performing the matching. The results are shown in Table 3, where $`\theta `$ is the off-axis angle. Most of these candidate X-ray sources were matched to K-band sources from Lada, Alves, & Lada (1996). No further tentative matches were found to the radio sources of Rodríguez, Anglada, & Curiel (1999) or the protostars in Chini et al. (2001) or Sandell & Knee (2001). While some of these concentrations of ACIS photons in Table 3 may be random coincidences, we believe most of them are real sources. For small off-axis angles, assuming an average point spread function size of roughly 10 arcsec2 and the background rate of 0.018 counts per arcsec2, the likelihood of the random occurrence of 3 or more events sampled from a Poisson distribution of photons is $`0.1\%`$ on-axis.

### 2.3 Optical imaging

A deep broad-band image in the Sloan Digital Sky Survey I-band was obtained with the MOSAIC CCD camera at the prime focus of the Mayall KPNO 4 meter reflector on the night of 13 October 2001. This camera uses eight 2048 $`\times `$ 4096 pixel SITe CCDs, has a 36′ field of view and a 0.26″/pixel image scale. Five individual 180 second exposures, obtained using a standard dither pattern to remove the intra-CCD gaps, were combined to form an image with a total exposure time of 900 sec in 0.8″ seeing. The IRAF package MSCRED was used for standard reductions. The USNO catalog was used to establish an astrometric solution accurate to about 0.6″ and to compare with the Chandra source positions. The limiting magnitude is about $`m_I23`$.

### 2.4 Stellar counterparts and source positions

Likely stellar identifications within 3″ of each ACIS source in Table 1 were selected from multiwavelength studies of the NGC 1333 cloud. We found 6 compact radio continuum counterparts (Rodríguez, Anglada, & Curiel, 1999), 1 mm/submm continuum source (Looney, Mundy, & Welch, 2000; Chini et al., 2001; Sandell & Knee, 2001), 3 far-IR sources from the Infrared Astronomical Satellite (Jennings et al., 1987), 43 mid-IR sources from the Infrared Space Observatory111We used the ISO public data archive located on-line at http://www.iso.vilspa.esa.es/ISO/. These data are not cleaned of instrumental artifacts, so additional faint ISO counterparts may be present., 73 near-IR $`JHK`$ sources (Aspin, Sandell, & Russel, 1994; Aspin & Sandell, 1997; Lada, Alves, & Lada, 1996), and 70 optical band stars from our I-band image, from the Hipparcos/Tycho, USNO-A2.0, HST Guide Star catalogs, and studies of the region by Herbig & Jones (1983), Bally, Devine, & Reipurth (1996), and Bally & Reipurth (2001). We also searched the SIMBAD and NED databases for additional counterparts without success, and the 2MASS survey catalog of the region has not been released at the time of writing. All 16 soft X-ray sources detected with ROSAT (Preibisch, 1997b) in the field of view are recovered. ROSAT source #15 is resolved into two sources separated by 4″(ACIS #64 and #65; see Figure 2e). These results are presented in Table 1 and Figures 3-4.

Altogether, 80 of the 109 ACIS sources (73%) have counterparts at a non-X-ray band. We believe that these identifications are highly reliable in the sense that they are not chance coincidences. Of the 38 sources with astrometric counterparts (2 from Tycho and 36 from USNO-A2.0), two-thirds have X-ray/optical offsets less than 0.5″ with the remainder within 1.7″ (Table 1, column 9), well within uncertainties of the Chandra ACIS instrument. We believe the main uncertainty in identification lies in binarity and multiplicity of most YSO stellar systems (Mathieu et al., 2000; Looney, Mundy, & Welch, 2000). Figure 2b-e show four cases where ACIS resolved close ($`2\mathrm{}5\mathrm{}`$) double sources that were unresolved in the K-band image of Lada, Alves, & Lada (1996). Many closer multiple systems are likely present for which we cannot identify the X-ray active component. Except for the early B-type stars, we assume that most of the X-rays are produced by the component that produces most of the bolometric emission.

### 2.5 Source extraction and limiting sensitivity

Extraction of counts generally follows the procedures described in F02. Briefly, we extract counts $`C_{xtr}`$ in the total ($`0.58.0`$ keV) band from within radius $`R_{xtr}`$, the radius encircling about 90% (99% for very strong sources with $`>1000`$ counts) of the energy, which increases with off-axis distance due to deterioration of the point spread function. $`B_{xtr}`$ background events are extracted from four circular regions with radii $`R_{xtr}/2`$ surrounding the source. Background extraction circles are manually adjusted for crowded regions of the field. The mean background level is $`0.018`$ counts per arcsec2. The count rate $`CR`$ for each source is then given by $`CR(\mathrm{ct}\mathrm{ks}^1)=(C_{xtr}B_{xtr})/(f_{PSF}E_{net})`$ where the net exposure time $`E_{net}=37.8`$ ks (§2.1) and the fraction of energy extracted is typically $`f_{PSF}0.9`$. These extracted quantities are tabulated for each source in Table 2.

The faintest on-axis source emerging from the wavelet source detection procedure (§2.2) has 5 extracted counts. The corresponding minimum detectable X-ray luminosity in the total ($`0.58`$ keV) band is $`\mathrm{log}L_c28.0`$ erg s-1 for a source with negligible interstellar absorption ($`A_V1`$) and a typical source spectrum of a $`kT1`$ keV thermal plasma222The determination of the transformation factor from detector count rates to X-ray flux was done using PIMMS. PIMMS is the Portable, Interactive Multi-Mission Simulator located on-line at http://asc.harvard.edu/toolkit/pimms.jsp. This limit increases to 28.6 and 29.3 erg s-1 if the absorption is increased to $`\mathrm{log}N_H=22.0`$ ($`A_V5`$) and 22.6 cm-2 ($`A_V20`$), respectively. The sensitivity decreases by a factor of 4 at the edge of the field as described in F02.

### 2.6 Variability analysis

For each X-ray source, lightcurves in the total ($`0.58.0`$ keV) band were created. The lightcurves are displayed with total number of bins: 20 for strong sources and 10 for weaker sources. The existence of variability was tested by comparing the observed photon arrival times to that of a constant source using the Kolmogorov-Smirnov one-sample test333Note that this classification differs from that in F02, which used mainly qualitative rather than quantitative classification criteria.. Sources were classified as ‘Constant’ if the probability of accepting the null hypothesis $`P_{KS}>0.05`$, as ‘Possible flare’ if $`0.005P_{KS}0.05`$, and as ‘Flare’ if $`P_{KS}<0.005`$. Examples of these variability classes are shown in Figure 5. The lightcurves in panels (c)-(f) are very similar to the X-ray behavior of solar long decay flares with a rise time of 1-2 hours and a decay time of a few hours up to 10 hours (Getman & Livshits, 2000). In contrast to short impulsive flares, these often originate during posteruptive processes resulting in magnetic reconnection in a vertical current sheet with the subsequent formation and evolution of new giant coronal loops.

### 2.7 Spectral analysis

Our spectral analysis utilizes new techniques to improve treatment of the ACIS CCD charge transfer inefficiency (CTI) induced by particle irradiation during the first weeks of the Chandra mission. The CTI problem causes degradation of detector gain, spectral resolution and high energy sensitivity as a function of location on the chip. Spectral analysis implemented in the CIAO version 1 and 2 software fits the gain drop but does not seek to improve the spectral resolution or sensitivity. In our previous study (F02), we corrected the data for all three effects using the procedures described by Townsley et al. (2000), but did not have appropriately corrected calibration auxiliary response files (arf) and response matrix files (rmf) for scaling the observed event energy distribution to the true spectrum incident on the detector. Here, we both apply the CTI correction to the data and use newly derived self-consistent arf and rmf files (Townsley et al., 2002a, b). The spectral analysis here minimizes the limitations or biases of previous studies as much as possible.

Source and background pulse height distributions in the total band $`(0.58.0`$ keV) were constructed for each X-ray object and grouped into energy bins. Model fitting of background subtracted spectra were performed using XSPEC 11.0.1 using the new arf and rmf files. For nearly all sources, a one-temperature optically thin thermal plasma MEKAL model (Mewe, Lemen, & van den Oord, 1986; Liedahl, Osterheld, & Goldstein, 1995) successfully fits continuum and emission line strength, assuming a uniform density plasma with 0.3 times solar elemental abundances. In a few cases, multi-temperature or variable abundance models were needed to obtain an adequate fit. X-ray absorption was modelled using atomic cross-sections of Morrison & McCammon (1983).

The derived spectral parameters inherit a statistical uncertainty, and a bias, from the $`\chi ^2`$ fitting process. We used the fakeit utility in the XSPEC package to perform a series of simulations with sources of known spectra, considering the instrumental model based on the rmf and arf files of our observation, to estimate the statistical uncertainties of $`\mathrm{log}N_H`$, $`kT`$ and broad-band luminosities. Simulations were carried out for a wide ranges of parameters: $`20\mathrm{log}N_H22.5`$ cm-2, $`1kT10`$ keV, and $`15C_{xtr}1000`$ counts. The results show a tendency to systematically underestimate the plasma energies of $`kT=10`$ keV sources by $`4050`$% ($`1530`$ counts), $`1520`$% (100 counts), and $`515`$% (1000 counts). This can be explained by the rapid decline in telescope effective area at high energies. The column density can be over-estimated in weak unabsorbed sources because no data below 0.5 keV is considered.

The simulations show that the standard deviations of derived plasma energy values range from $`\mathrm{\Delta }(kT)/kT5090`$% ($`1530`$ counts) to $`3050`$% (100 counts) and 10-15% (1000 counts). Column density uncertainties $`\mathrm{\Delta }(\mathrm{log}N_H)`$ are 0.5 to 0.2 ($`1530`$ counts), 0.4 to 0.1 (100 counts), and 0.3 to 0.02 (1000 counts) for unabsorbed and highly absorbed sources, respectively. Log$`N_H`$ values below $`20.5`$ cm-2 are often ill-determined because we consider data only above 0.5 keV. Due to the nonlinearity of the models and data, correlated errors are naturally present. Broad-band luminosity values exhibit standard deviations ranging from $`2035`$% ($`1530`$ cts) to 15% (100 cts) and 4% (1000 cts), only somewhat larger than the optimal $`\sqrt{C_{xtr}}`$. All of these results are not substantially affected by use of the likelihood ratio (C) statistic instead of the $`\chi ^2`$ statistic.

We conclude from this simulation analysis that all broad-band luminosities derived here are reliable, but that the individual spectral parameters (kT and $`\mathrm{log}N_H`$) are unreliable for the faintest sources. We thus confine discussion of spectral properties to the sources with $`C_{xtr}>30`$ cts for which estimated errors are smaller than the parameter ranges.

Figure 6 shows several examples of YSO X-ray spectra. Panels (a) and (b) show typical hard spectra of highly absorbed sources. Panel (a) is source #71 with a heavily reddened near-IR counterpart. Its 150 counts are fitted with $`kT3.3_{1.0}^{+2.7}`$ keV (internal errors, evaluated from the XSPEC $`\chi ^2`$ statistic, indicate 1$`\sigma `$ confidence limit) and $`\mathrm{log}N_H22.6_{0.1}^{+0.1}`$ cm-2 corresponding to $`A_V25`$. Panel (b) is source #49 with only mm/submm and radio counterparts; it is probably a deeply embedded protostar. The 16 ACIS counts are fitted by a $`kT1.9_{1.2}^{+3.0}`$ keV plasma and $`\mathrm{log}N_H22.9_{0.4}^{+0.4}`$ cm-2. Panels (c) and (d) show typical sources with moderate absorption. Panel (c) is source #25 with a near-IR counterpart with K-band excess, probably a classical T Tauri star. Its 35 counts are fitted by a $`1.7_{0.3}^{+0.7}`$ keV plasma with $`\mathrm{log}N_H21.9_{0.3}^{+0.2}`$ cm-2. Source #52 in panel (d), also probably a classical T Tauri star, exhibited a strong flare. Its 478 counts are not well fit by the standard plasma model. The model shown here has $`\mathrm{log}N_H21.8_{0.07}^{+0.06}`$ cm-2 and $`kT2.3_{0.2}^{+0.5}`$ keV. Excess abundance of sulfur (2.5 keV) and a non-solar neon-to-iron ratio ($`1.0`$ keV) may be present. Panels (e) (source #81) and (f) (source #91) show relatively soft spectra with little absorption and optical counterparts. Panel (e), a likely weak-lined T Tauri star, has 234 counts fitted by $`kT1.0_{0.08}^{+0.07}`$ keV plasma and $`\mathrm{log}N_H21.4_{0.2}^{+0.2}`$ cm-2. Its spectrum may show excess oxygen (0.82 keV). Panel (f), also probably a weak-lined T Tauri star, has 85 counts and is fitted by a model with $`\mathrm{log}N_H21.1_{1.0}^{+0.4}`$ cm-2 and $`kT1.3_{0.2}^{+0.3}`$ keV.

## 3 Source list and properties

The database of sources found in the NGC 1333 ACIS field is provided in Tables 1 and 2. The first of these tables gives source locations and multiwavelength properties while the second table gives X-ray properties. Specifics regarding table entries follow.

Source number. Sources are sorted by their right ascension.

Source name in IAU format Jhhmmss.s-ddmmss with the IAU designation
CXONGC1333.

Source position for epoch J2000 in sexagesimal units.

Distance from the aimpoint of ACIS field (§2.1) in arcminutes. This quantity is useful for evaluating extraction radii and point spread functions (§2.5).

Source number in X-ray study of the NGC 1333 star forming region using the ROSAT High Resolution Imager (Preibisch, 1997b).

Optical counterparts: HJ = source number from the catalog derived from R-band photographic plates by Herbig & Jones (1983); BR = visible on H$`\alpha `$/\[SII\] CCD image by Bally & Reipurth (2001, see Figure 4); USNO = listed in USNO-A2.0 astrometric catalog (Monet, 1998). For USNO conterparts we give the offset between the X-ray and USNO-A2.0 positions in arcseconds.

I-band magnitudes from our KPNO image (§2.3). ‘Yes’ indicates the star is saturated while ‘Conf’ indicates a confused region where X-ray position lost in the glare of a nearby source or reflection nebula.

Near-IR counterparts: source numbers from the lists of Aspin, Sandell, & Russel (1994, ASR) and Lada, Alves, & Lada (1996, LAL). Bl = blended cases where ACIS resolved a close double that is unresolved in the infrared data (Figure 2).

Near-IR properties: K band magnitude, J-H and H-K color magnitudes based on the near-IR photometry of Lada, Alves, & Lada (1996). For sources #9, 35 and 51, we use the photometry of Aspin, Sandell, & Russel (1994).

Footnotes indicate other counterparts including mid-IR, far-IR, mm/submm and radio counterparts. ISOCAM counterparts are based on visual inspection of public domain ISO images. ‘?’ indicates a weak or tentative ISOCAM source; these are not included in the analysis.

Source number and name from Table 1.

Quantities associated with event extraction from the full band ($`0.58`$ keV) image (§2.5): extracted counts $`C_{xtr}`$ from radius $`R_{xtr}`$, background counts $`B_{xtr}`$, and the fraction $`f_{PSF}`$ of the source’s events collected within a circle of radius $`R_{xtr}`$.

Average source count rate $`CR`$ during the observation (§2.5).

Variability class (§2.6): ‘Flare’ (flare), ‘Pos flare’ (possible flare) and ‘Const’ (constant).

Spectral parameters from one and two-temperature plasma models. $`\mathrm{log}N_H`$ (in cm-2) is the equivalent hydrogen column density of intervening interstellar material producing soft X-ray absorption, and $`kT`$ (in keV) is the energy of the plasma. Parentheses indicate 1$`\sigma `$ errors.

X-ray luminosities of the source assuming a distance of 318 pc: $`L_s`$ = soft-band ($`0.52`$ keV) luminosity; $`L_h`$ = hard-band ($`28`$ keV) luminosity; $`L_t`$ = total band ($`0.58`$ keV) luminosity; and $`L_c`$ = total band luminosity corrected for the estimated interstellar absorption. See F02 for details.

Table notes giving details of non-standard spectral fits.

## 4 Sources without stellar counterparts

Extragalactic sources, mainly quasars and other active galactic nuclei, can be seen through molecular clouds in the hard X-ray band. Assuming a faint quasar power law spectrum with photon index $`\mathrm{\Gamma }=1.4`$ and a typical total column density of $`\mathrm{log}N_H=22.0`$ cm-2 across the field, our 13 photon (mean count value of 30 unidentified sources) point source corresponds to a limiting sensitivity of $`5.5\times 10^{15}`$ erg s-1 cm-2 in the hard ($`28`$ keV) band. The corresponding extragalactic source density is about $`400500`$ sources per square degree (Brandt et al., 2001b), or $`3240`$ in our $`17\mathrm{}\times 17\mathrm{}`$ ACIS-I field. From source counts alone, all 29 of our sources without stellar counterparts plus source #108 may thus be extragalactic. Our deep I-band photometric data support this idea with $`m_I23`$ for all these sources.

This interpretation is generally supported by the X-ray properties of the unidentified sources: they are relatively weak ($`5C_{xtr}32`$ with a median of 14 counts), exhibit no flares and are highly absorbed ($`\mathrm{log}N_H22.0`$ cm-2). Their spatial distribution is roughly uniform, although a north-south asymmetry may be marginally present. We will hereafter consider the unidentified sources to be unrelated to the NGC 1333 young stellar cluster and will omit them from further discussion444A similar conclusion concerning ACIS sources without counterparts was reached in studies of the Perseus cloud IC 348 cluster (Preibisch & Zinnecker, 2001), the Ophiuchus cloud core (Imanishi, Koyama, & Tsuboi, 2001), and the central region of the Pleiades (Krishnamurthi et al., 2001). However, the ACIS image of the Orion Nebula Cluster had a several-fold excess of unidentified sources which were too bright for quasars and strongly clustered around the molecular cloud cores (F02). The Orion unidentified sources were therefore inferred to be mostly previously unknown YSOs..

## 5 The X-ray stellar population

Seventy-three of the 77 ACIS sources with YSO counterparts have near-infrared photometric measurements. Their locations are displayed as yellow and red circles in Figure 4; about 80% of them lie in the central concentrations of the double cluster (Lada, Alves, & Lada, 1996). Their average K-band magnitude $`K11`$ corresponds to masses between $`0.20.4`$ M for a cluster age of $`1`$ Myr (Lada, Alves, & Lada, 1996). The infrared $`JH`$ $`vs.`$ $`HK`$ diagram in Figure 7 shows that about half of the X-ray sources are consistent with reddened photospheres, classified as Class III YSOs or weak-lined T Tauri stars, while half show infrared excesses characteristic of Class II YSOs or classical T Tauri stars. Here we adopt the reddening relationship $`E(JH)/E(HK)=1.7`$ (Cohen et al., 1981). A similar fraction of circumstellar disks is found among the 16 L-band sources detected in X-rays (Aspin & Sandell, 1997). These are the magnetically active low-mass T Tauri stars found in all X-ray images of nearby star forming regions (Feigelson & Montmerle, 1999).

Figure 8 compares the line-of-sight absorption estimated from the infrared color-color diagram with the soft X-ray absorption derived from our spectral analysis (§2.7). The visual absorption $`A_V`$ is estimated by projecting each star along the reddening vector to the main sequence or classical T Tauri star locus in the $`JH`$ $`vs.`$ $`HK`$ diagram. Error bars are provided for selected $`\mathrm{log}N_H`$ values to illustrate the internal errors of the X-ray absorption measurements, evaluated from the XSPEC $`\chi ^2`$ statistic. We find good agreement between the two absorption measurements for the stronger sources with $`A_V5`$ ($`\mathrm{log}N_H21.9`$ cm-2), consistent with the relationship $`N_H=2.2\times 10^{21}A_V`$ cm-2 obtained by Ryter (1996) for a standard interstellar gas-to-dust ratio, but several objects show $`A_V`$ considerably greater than expected from the $`N_H`$ value. An offset towards higher $`A_V`$ was also seen in several hundred Orion stars (F02). We cannot distinguish here between several possible causes of this discrepancy: unmodeled infrared emission from an inner disk, incorrect modelling of the X-ray spectrum, a non-standard dust-to-gas ratio associated with an extremely young YSO, or spatial separation between the X-ray emitting region and the photosphere.

There are 6 sources which are neither probable background objects (§4) nor K-band sources. Two of these (#59 and #65) are previously unresolved companions of bright K-band cluster members (Figure 2c and d). One (#18) has KPNO/$`ISO`$ counterparts only. Two (#5 and #109) have optical counterparts: source #5 (HJ 110, Herbig & Jones, 1983) along with #33 (BD +30547) are probably foreground stars (Preibisch, 1997b) while #109 is probably a cluster member. Source #109 is the only one having offset $`>3\mathrm{}`$ from its optical counterpart, but taking into account the fact that it lies far off-axis, where the larger offsets are common due to anisotropies in the Chandra mirror point spread function, it is reasonable to assume this identification valid.

The remaining source (#49) has only radio/submm counterparts with properties of an extremely young object, probably a Class I protostar. We consider this source, together with seven K-band stars that produce Herbig-Haro outflows (#14, 23, 41, 50, 79, 86 and 90), in §11 below. ACIS source #33, the foreground star with nearly 3000 ACIS counts overwhelms any possible ACIS signal from the nearby protostar IRAS 2B = VLA 10 = SK 7 (Rodríguez, Anglada, & Curiel, 1999; Sandell & Knee, 2001).

## 6 Cluster membership

X-ray surveys provide insights into the census of a young stellar population that are distinct from traditional optical and infrared surveys: X-rays select for elevated magnetic activity, while other methods mostly select for circumstellar disks. For example, a $`ROSAT`$ study of the Chamaeleon I cloud nearly doubled the cluster membership known at that time and established that most members are weak-lined T Tauri stars without prominent disks and that many stars lose their disks before they reach the birthline (Feigelson et al., 1993). In clouds such as NGC 1333 where sensitive and spatially complete K-band surveys locate virtually all young stellar objects (Lada, Alves, & Lada, 1996), X-ray observations serve principally to discriminate cluster members from background Galactic stars rather than discover new members.

Figure 9 summarizes the K-band survey of Lada, Alves, & Lada (1996) and the ACIS survey obtained here. The histogram from $`7<K<16`$ shows the distribution of K magnitudes in the region covered by the ACIS field. The dotted portion shows the expected Galactic contamination obtained from nearby control fields and adjusted for extinction due to the cloud by Lada, Alves, & Lada (1996). The K-band luminosity function (KLF) is incomplete below $`\mathrm{K}=14`$ magnitude and the counts in the bins $`>14.5`$ in Figure 9 are estimates based on control field observations of Lada, Alves, & Lada (1996). For these brightness bins, the number of cluster members contributing to the KLF is presently uncertain but likely to be small. The hatched portion shows the K stars that are also ACIS sources.

We detect all of the clusters members with $`K<12`$. These 55 ACIS/K-band sources with $`K<12`$ constitute a nearly ‘complete’ sample. From $`K12`$ to $`K16`$, the X-ray observations discriminate a decreasing fraction of cluster members from background stars. The 18 candidate faint ACIS sources listed in Table 3 have $`10<K<15`$ with a median of $`K13`$, as shown in the double-hatched portion of Figure 9. The facts that these candidate sources have K magnitudes fainter than the X-ray brighter sources and near the $`K13`$ peak of the cluster luminosity function give confidence that they are real X-ray sources. If they were spurious, they would be associated with random K-band sources, most of which are background stars around $`14<K<16`$. There is thus good reason to accept most of the identifications in Table 3 as valid. This indicates that ACIS sources as faint as 3 counts (with counterparts in other wavebands) can be valid, and that a future deeper exposure should successfully detect most of the remaining cluster members.

As noted in §2.2, no matches of tentative sources to sub-mm protostars (Chini et al., 2001) were found. A stacking analysis (Brandt et al., 2001a) yielded $``$5 counts for the 6 undetected protostars; one of these events should be background based on the number of sources, the approximate PSF size in this region, and the average background rate. An ACIS exposure, several times deeper than the 37.8 ks studied here would thus be likely to detect these protostars.

The rightmost bar in Figure 9 shows the 32 X-ray sources without $`K<16`$ counterparts. The grey portion is our estimation of the extragalactic contamination to the X-ray survey (§4). The ACIS source in the hatched $`\mathrm{K}>16`$ portion is X-ray source #49 which is associated with radio/millimeter and mid-IR emitting protostar that is too deeply embedded to appear in the K-band survey (§11). Unlike the ACIS Orion Nebula study which revealed several dozen X-ray discovered deeply embedded cluster members (F02), there is no indication here that the existing K-band plus radio/millimeter surveys are incomplete, at least for stars with masses $`M0.2`$ M555Recall that pre-main sequence X-ray emission depends strongly on stellar mass, for unknown reasons, so that our X-ray detection rate of M stars and brown dwarfs here is low (Preibisch & Zinnecker, 2001, F02)..

## 7 Global X-ray properties

Figure 10 shows univariate distributions of six measured X-ray properties: extracted counts $`C_{xtr}`$, observed total X-ray luminosity $`L_t`$ ($`0.58`$ keV), absorption-corrected X-ray luminosity $`L_c`$, variability class, plasma energy $`kT`$, and absorbing column density $`N_H`$. In these histograms, we distinguish between the unidentified background sources and two foreground stars (clear regions), the population of cluster members (hatched regions), and stars producing large-scale jets (marked as circles). We omit the 32 probable non-members from our discussion here to concentrate on the NGC 1333 cluster members.

The distribution of source counts $`C_{xtr}`$ ranges from 5 to 1707 events with log mean and standard deviation of $`<\mathrm{log}C_{xtr}>=1.7\pm 0.6`$ cts and median value $`1.5`$ cts (Figure 10a). Background counts are not included here; they are usually negligible. The shape of the distribution is roughly flat at lower count rates666The apparent drop in sources between 5 and 10 counts likely does not reflect the true distribution in the cluster, as sensitivity to the weakest sources decreases off-axis and we have omitted the faint sources in Table 3. and falls to a lower level at high count rates. The distribution of observed X-ray luminosities $`\mathrm{log}L_t`$ has a similar shape with mean value of $`<\mathrm{log}L_t>=29.1\pm 0.6`$ erg s-1 (Figure 10b). This is somewhat below the comparable value of $`29.4\pm 0.7`$ erg s-1, found in the study of the Orion Nebula Cluster with a similar limiting sensitivity (F02), perhaps because the latter has more higher mass stars than the NGC 1333 cluster. The distribution of luminosities after correction for absorption shows a lognormal distribution with $`<\mathrm{log}L_c>=29.7\pm 0.5`$ erg s-1 (Figure 10c). The effect of the absorption correction is to push more sources into the luminous $`10^{30}10^{31.5}`$ erg s-1 range. Of course, the mean luminosities of the full cluster population are lower than these values, as the faintest cluster members are not detected here.

The variability class distribution is shown in Figure 10d. Of 77 known cluster members 26 show temporal variability with 14 indicating a strong X-ray flare. The remaining 51 members with ‘Constant’ emission are dominated by sources with $`C_{xtr}<50`$ counts which are too weak to clearly show flaring activity. If one considers only the stronger sources, the distribution among the three variability classes becomes roughly equal, similar to that seen in the Orion X-ray population (F02).

Figures 10e and 10f show the distribution of plasma energies and the interstellar column densities. Only sources with $`>30`$ extracted counts are included here. Plasma energies are distributed with mean and standard deviation of $`<kT>=2.0\pm 1.1`$ keV and median $`1.7`$ keV. 84% of sources have $`kT`$ between $`0.63`$ keV, which is a typical range for X-ray active T Tauri stars (Feigelson & Montmerle, 1999; Preibisch, 1997a). One source (#30) has unusually high plasma temperature up to $`7`$ keV. Such ultra-hot plasmas have been found in ASCA studies during powerful T Tauri and protostar flares (e.g. Tsuboi et al., 1998). Most of NGC 1333 stars have plasmas hotter than seen in the Sun, even during its most powerful contemporary flares (Reale, Peres, & Orlando, 2001). There is no apparent relationship between variability (‘Flare’ and ‘Possible flare’ variability classes) and spectral hardness. This implies that the ‘quiescent’ emission of YSOs arises from plasma as hot as ‘flare’ emission, supporting the idea that quiescent emission in magnetically active stars arises from microflares rather than coronal processes (Cargill, 1994; Güedel, 1997; Drake et al., 2000).

The interstellar column densities derived from X-ray spectral fitting (Figure 10f) are not an intrinsic property of the X-ray emission, but rather reflect the location of each star in relation to molecular cloud material in NGC 1333. Most of the $`\mathrm{log}N_H`$ values are normally distributed with mean $`<\mathrm{log}N_H>21.7`$ cm-2, but 5 sources suffer no detectable absorption with $`\mathrm{log}N_H<20.0`$ cm-2. Seven stellar sources have $`\mathrm{log}N_H22.2`$ cm-2 ($`A_V10`$ magnitudes). We cannot distinguish here between those that happen to lie deep within or on the far side of the cloud, and those that are very young protostars with dense circumstellar envelopes.

A simple correlation $`L_s10^4L_{bol}`$ for the soft X-ray emission in several young stellar populations has been reported (e.g. Feigelson et al. 1993 for the Chamaeleon I cloud and Casanova et al. 1995 for the Ophiuchi cloud). The astrophysical cause of this relation is unknown, as these stars typically have X-ray emission $`10^1`$-fold below saturation levels where the correlation $`L_xR_{}^2L_{bol}`$ is expected. It may reflect the dependence of bolometric and X-ray luminosities on the mass, age or internal dynamo processes of pre-main sequence stars. As $`J`$-band magnitudes are a good empirical measure of $`L_{bol}`$ (Greene et al., 1994) and the extinction cross-sections are the same in the soft X-ray and $`J`$ bands (Casanova et al., 1995), $`\mathrm{log}L_s`$ and $`J`$ values can be directly compared without absorption correction. Figure 11 shows such a correlation for the $`0.52`$ keV luminosities of NGC 1333 YSOs. A similar relation is seen for the total band ($`0.58`$ keV) luminosities. Excluding three outliers, BD +30549, SVS 3 (§8), and SVS 16 (§12), linear fits to the data give $`\mathrm{log}L_s=0.48(\pm 0.07)\times (J12)+29.25(\pm 0.06)`$ and $`\mathrm{log}L_t=0.47(\pm 0.06)\times (J12)+29.59(\pm 0.07)`$ for the soft and total energy band, respectively777These regressions are the ordinary least square bisector lines which treat the variables symmetrically (Feigelson & Babu, 1992).. Casanova et al. (1995) found $`\mathrm{log}L_s=0.3\times (J12)+29`$ for ROSAT-detected stars in the Ophiuchi cloud.

NGC 1333 and IC 348 are the two most prominent young stellar clusters in the Perseus molecular cloud where IC 348 is older with the age of about $`37`$ Myr (Lada & Lada, 1995; Herbig, 1998). It is interesting to investigate whether the X-ray properties of the stars in the NGC 1333 are different from those of the IC 348 due perhaps to an evolution of magnetic activity. We have compared the absorption-corrected X-ray luminosity functions of 77 members of NGC 1333 and 168 members of IC 348 (Table 1 in Preibisch & Zinnecker, 2002) using the two-sided two-sample Kolmogorov-Smirnov test. These samples constitute $`7080`$% of the entire populations in both cases. No difference in the X-ray luminosity functions is present. This supports the suggestion of Preibisch (1997b) that, during the PMS evolution between $`17`$ Myr, an increase in the X-ray surface flux from an increase in the rotation rate may be compensated by a decrease in the stellar surface area.

## 8 X-ray emission from late B stars

Theoretically, X-ray emission from late B stars is not expected as they lack both the convection zones driving magnetic activity and the strong radiation driven stellar winds with shocks responsible for X-ray emission in O and early B stars (Pallavicini, 1989). We detect here X-ray emission from both stars that illuminate the optical reflection nebulae: BD +30549 (B9, ACIS source #83) and SVS 3 (B6, #64).

These two sources differ in X-ray luminosity by a factor of $`40`$, after correction for reddening. Only 39 photons are seen from the lightly absorbed B9 star compared to 1161 photons from the heavily absorbed B6 star; the corresponding X-ray luminosities are $`\mathrm{log}L_c=29.1`$ and $`30.9`$ erg s-1 and emissivities are $`\mathrm{log}L_c/L_{bol}=6.4`$ and $`3.8`$ respectively. A similar wide dispersion among intermediate-mass young stars is seen in the Orion Nebula Cluster (see their Figure 12 in F02). These stars are outliers on different sides of the $`L_sJ`$ diagram in Figure 11; a similar effect is reported for intermediate mass stars in the IC 348 cluster (Preibisch & Zinnecker, 2002, see their Figure 7).

The simplest resolution to these discrepancies between intermediate- and low-mass pre-main sequence X-ray emission is that the observed emission originates from unresolved late-type companions and not from the late-B stars themselves. This has been argued by various researchers (e.g. Schmitt et al., 1985; Simon, Drake, & Kim, 1995). The ‘Constant’ variability class of SVS 3 may suggest that its emission does not arise from magnetic flares. Such strong constant emission is unusual, but not unique, among X-ray luminous T Tauri stars. For example, JW 286 is a solar-mass Orion Nebula star with constant emission at $`\mathrm{log}L_x=30.5`$ erg s-1 over two $`40`$ ks observations separated by 6 months (F02).

## 9 On the X-ray properties of classical vs. weak-lined T Tauri stars

There has been some debate concerning the X-ray properties of classical and weak-lined T Tauri stars. In several young stellar clusters associated with nearby star formation regions – Chamaeleon I (Feigelson et al., 1993), Ophiuchus (Casanova et al., 1995; Grosso et al., 2000), Orion Nebula Cluster (F02) and IC 348 (Preibisch & Zinnecker, 2001) – no substantial difference in X-ray properties are found between these two classes of T Tauri stars. However, $`ROSAT`$ studies of the more extended Taurus-Auriga clouds show WTTs are on average several times more X-ray luminous than CTTs (Neuhäuser et al., 1995; Stelzer & Neuhäuser, 2001). Preibisch & Zinnecker (2002) argue that this arises from a combination of the $`L_xL_{bol}`$ correlation (§7) and incompleteness in the sample of faint Taurus-Auriga WTTs.

For the NGC 1333 cluster, we examine the subsample of $`K12`$ stars which has 24 CTTs and 22 WTTs (Figure 9). This subsample is complete in two senses: it includes all cluster members above a mass $`M0.2M_{}`$, and all of these stars are X-ray detected here. Figure 12 plots the total band ($`0.58`$ keV) X-ray luminosities derived from our spectral fitting versus observed $`K`$-magnitude. The X-ray luminosity distributions show no systematic differences between the two classes: the means and standard deviations are $`<\mathrm{log}L_t>=29.4\pm 0.6`$ erg s-1 for CTTs and $`<\mathrm{log}L_t>=29.2\pm 0.6`$ erg s-1 for WTTs. Similar results are found for absorption-corrected X-ray luminosities: $`<\mathrm{log}L_c>=29.8\pm 0.6`$ erg s-1 for CTTs and $`<\mathrm{log}L_c>=29.6\pm 0.5`$ erg s-1 for WTTs.

The NGC 1333 results thus confirm the findings from most other young stellar clusters, which suggest that there is no difference in the astrophysical mechanism of WTT and CTT X-ray emission. We support the interpretation of Preibisch & Zinnecker (2002) that the Taurus-Auriga measurement of higher X-ray luminosities in WTTs compared to CTTs is a sample selection bias rather than an astrophysical effect.

## 10 X-ray spectra

Spectroscopy can address important questions concerning the astrophysical origins of young stellar X-ray emission. The solar flare paradigm predicts a statistical scaling between plasma temperature and X-ray emission, roughly as $`L_xT^{3\pm 1}`$ (e.g. Schmitt et al., 1990). This is predicted by simple models of plasma heated in magnetic coronal loops (Rosner, Tucker, & Vaiana, 1978), with or without additional heating from multiple weak flares (Drake et al., 2000), and is seen in $`ROSAT`$ studies of magnetically late-type active stars (e.g. Preibisch, 1997a; Güedel, Guinan, & Skinner, 1997). The $`L_xT`$ diagram for NGC 1333 sources (not shown) between $`29<\mathrm{log}L_c<31`$ erg s-1 and $`6.8<\mathrm{log}T<7.6`$ K shows a broad trend consistent with previous results, but the random scatter is comparable to the correlation. One source (#30) shows spectrum dominated by plasma temperature above 60 MK ($`kT>5`$ keV). Such super-hot temperatures are seen only during rare powerful flares on the Sun, but were seen with Chandra in $`20\%`$ of the Orion Nebula Cluster sources (F02). It is possible that the prevalence of super-hot plasmas requires non-solar-like magnetic reconnection, perhaps involving star-disk magnetic interaction (e.g. Hayashi et al., 1996; Montmerle et al., 2000), but the evidence for this model is not yet convincing.

A second issue concerns the complexity of individual spectra. The Sun and magnetically active stars exhibit a distribution of emission measures over a wide range of temperatures (e.g. Brinkman et al., 2001). Time-variable abundance anomalies are present in some solar flares, and were recently found to be very prominent in powerful flares of magnetically active stars. The NGC 1333 sources are generally too faint to reveal such effects, but some hints emerge. Figure 6d shows that a one-temperature plasma model gives a poor fit in the $`24`$ keV range. This could either be due to a several-fold excess of sulfur and argon compared to solar abundances or, more probably, to a multi-component plasma with temperatures from $`0.83`$ keV.

Figure 13 shows the spectrum of the CTT star LkH$`\alpha `$ 270 (source #79 with 1707 counts) which clearly needs a two-temperature model. The top panel shows a two-temperature model with components at 0.5 and 3.1 keV. Note the discrepancies around $`1.01.2`$ keV; the spectrum shows a narrow line from the Lyman-$`\alpha `$ transition of hydrogenic neon at 1.02 keV, while the model has a weaker neon line with a broad shoulder towards higher energies due to L-shell emission lines from iron-group elements. The bottom panel shows a two-temperature model where the abundance of neon is enhanced 2.5 times over solar levels and iron-like elements are reduced to 0.4 times solar levels. This reproduces the observed line shape nicely, and the ratio \[Ne\]/\[Fe\]$`6`$ is similar to the ‘Inverse First Ionization Potential effect’ recently seen in high-resolution X-ray spectra of stellar flares in older magnetically active stars (Brinkman et al., 2001; Audard et al., 2001; Huenemoerder, Canizares, & Schulz, 2001) and TW Hya, the nearest classical T Tauri star (Kastner et al., 2001). Although the signal-to-noise ratio in the NGC 1333 spectra is not sufficiently high to measure abundance effects with statistical significance, Figure 13 lends confidence that such studies can be conducted with non-dispersed Chandra ACIS CCD spectra. If the high \[Ne\]/\[Fe\] ratio is confirmed, it would further demonstrate that the X-ray emission mechanism of classical T Tauri stars is similar to that of magnetically active stars without circumstellar disks.

## 11 X-ray emission from the sources of HH outflows and embedded object

Protostellar jets in NGC 1333 are detected by their optical line emission (Bally, Devine, & Reipurth, 1996; Bally & Reipurth, 2001, see Figure 4), infrared H2 line emission (Garden, Russell, & Burton, 1990), radio continuum emission (Rodríguez, Anglada, & Curiel, 1999), and CO emission (Knee & Sandell, 2000). Many jets are highly collimated, consisting of a series of knots and bow shocks, extending as far as several parsecs out from the driving stellar system. Jet power appears to decline from the youngest protostellar Class 0 stage through the classical T Tauri Class II stage, presumably due to a decline in accretion rate from the disk onto the star. These jets are powered by the gravitational energy liberated in the accretion disk and are supplied by both disk and shocked ambient material. Magnetic fields are critical for converting planar Keplerian motions in the disk to polar ejection. Reipurth & Bally (2001) and Hartigan et al. (2000) provide a more extensive background on these issues. Coupling between fields and the disk material requires a modest ionization fraction; YSO X-ray emission may be an important source of this ionization (Glassgold et al., 2001).

NGC 1333 has a number of relatively lightly absorbed YSOs driving jets or outflows. The C-shaped symmetry and external irradiation of these jets suggests that their host stars have been dynamically ejected from the cloud core (Bally & Reipurth, 2001). Seven of these YSOs are detected in our Chandra observation. Their locations are shown in red in Figure 4 and their X-ray properties are denoted as filled circles in Figure 10. We describe them individually here:

This object has a knotty H$`\alpha `$ jet (HH 495; Bally & Reipurth, 2001). The X-ray source has an average luminosity of $`\mathrm{log}L_t=29.5`$ erg s-1, a relatively soft and unabsorbed spectrum ($`kT1.3_{0.1}^{+0.1}`$ keV, $`\mathrm{log}N_H21.0_{0.4}^{+0.3}`$ cm-2), and a ‘Constant’ variability class. It is curious that its $`JHK`$ colors do not indicate an infrared excess.

This source drives a bent \[SII\]-bright jet (HH 498; Bally & Reipurth, 2001). Its X-ray properties are typical for cluster members: $`\mathrm{log}L_t=29.5`$ erg s-1, $`\mathrm{log}N_H21.3_{0.2}^{+0.1}`$ cm-2, and $`kT2.0_{0.3}^{+0.4}`$ keV. This source exhibits an X-ray flare.

This source drives a bipolar, asymmetrical and knotty jet (HH 334; Bally & Reipurth, 2001). X-ray source is weak and absorbed with $`\mathrm{log}L_t=28.7`$ erg s-1.

This source is the originator of bright bent jets emerging from both sides of the star ending in terminal shocks (HH 499; Bally & Reipurth, 2001). The X-ray source is very weak (9 counts) and heavily absorbed with $`\mathrm{log}L_t=28.5`$ erg s-1.

This source lies in the middle of the NGC 1333 reflection nebula and drives a monopolar, knotty and bent jet 1$`\mathrm{}`$ long (HH 335; Bally, Devine, & Reipurth, 1996; Bally & Reipurth, 2001). The X-ray luminosity is above average for the cluster at $`\mathrm{log}L_t=30.6`$ erg s-1, and a flare was seen during the observation. Its spectral properties are ordinary ($`kT2.2_{0.2}^{+0.2}`$ keV, $`\mathrm{log}N_H21.5_{0.03}^{+0.04}`$ cm-2), but non-solar elemental abundances may be present (see §10 and Figure 13) .

This source drives a C-shaped monopolar jet (HH 17; Bally, Devine, & Reipurth, 1996). The X-ray spectrum extracted from only 16 counts indicates high absorption. The X-ray luminosity is below average at $`\mathrm{log}L_t=28.9`$ erg s-1.

The flow from this YSO is seen close to the star as a small and bright H$`\alpha `$ bow shock (HH 346) and can be traced to a bright arc (HH 345) 3′ away (Bally, Devine, & Reipurth, 1996). Faint wisps of H$`\alpha `$ emission may trace a counterflow. As in the case of source #86, the X-ray source is weak and highly absorbed with $`\mathrm{log}L_t=29.2`$ erg s-1.

From their location in the distributions shown in Figure 10 and from the details given above, we do not find any significant differences between the X-ray properties of the jet-driving YSOs and the rest of the young stellar population in NGC 1333.

More than 20 YSOs in the NGC 1333 star forming region produce jets or molecular outflows (Knee & Sandell, 2000; Bally, Devine, & Reipurth, 1996; Bally & Reipurth, 2001). The ACIS image does not reveal X-rays from some of the youngest, deeply embedded Class 0 and Class I protostars (Sandell & Knee, 2001; Rudolph et al., 2001; Reipurth et al., 2002, and references therein). The $`1`$ M dense molecular ridge at the base of the high-velocity HH 7-11 outflow has several YSOs including SVS 13 (IRAS 3 and optically visible), SVS 13B (Class 0), VLA 2 (also a water maser), VLA 3, and VLA 20. The far-IR/submillimeter sources IRAS 2A (Class 0), 2B and 2C drive at least two molecular bipolar flows. IRAS 7 drives the HH 6 jet near the center of the ACIS field; it is also a complicated system with several submillimeter/radio components and multiple jets. The protostellar multiple source IRAS 4A-C also drive two bipolar flows. None of these well-studied protostars appear in the ACIS-I image.

Our failure to detect the youngest Class 0 protostars in NGC 1333 is consistent with them having the same luminosity distribution as the Class I and T Tauri stars with typical $`\mathrm{log}L_x29.030.0`$ erg s-1 but with substantially higher absorptions. However, it stands in contrast to the reported ACIS-I detection of MMS 2 and MMS 3 in the Orion OMC-3 cloud cores with absorptions of $`\mathrm{log}N_H23.023.5`$ cm-2 and luminosities $`L_x30.030.3`$ erg s-1 (Tsuboi et al., 2001). Our observation has the same level of sensitivity as the OMC-2/3 observation and we would have detected emission at that level. The levels seen in these Orion protostars may be drawn from a larger population of protostars and represent the high end of the Class 0 X-ray luminosity function. It may also be the case that the protostars in the OMC observation, with an exposure time more than twice that of our observation, have been detected while they were in a high variability state.

Sekimoto et al. (1997) suggested that protostars may be preferentially detected in X-rays when viewed along the jet axis, where local obscuration may be reduced. Our results are roughly consistent with this scenario; for example, we detect two sources (SVS 20, which ejects HH 345-346, and LkH$`\alpha `$ 270, which ejects HH 335) with high-radial velocity jets and optically visible sources and do not detect objects (sources of HH 333, 336) with low-radial velocity jets (Bally, Devine, & Reipurth, 1996; Bally & Reipurth, 2001). But the small number of objects, the difficulty in establishing jet orientations, and wide differences in obscuration prevent us from establishing this idea with confidence.

Notably, we detected X-ray emission from a deeply embedded object (#49), probably a Class I protostar located in the vicinity of HH 7-11, that is not detected in optical or near-IR observations but has mm/submm/radio counterparts (see Table 1)888Source #49 = MMS5 had been mistakenly classified as a T Tauri star (Chini et al., 2001) because of the incorrect identification of this object with the near-IR source ASR 7.. The X-ray luminosity of about $`10^{29.9}`$ erg s-1 (see Table 2) is similar to those of the embedded young stellar objects in other regions (Feigelson & Montmerle, 1999; Preibisch & Zinnecker, 2001). Interestingly, #49 is also a variable and circularly polarized gyrosynchrotron radio source VLA 19 (Rodríguez, Anglada, & Curiel, 1999), and joins CrA-IRS 5 (Feigelson, Carkner, & Wilking, 1998) as the only known X-ray/radio flaring protostar.

## 12 Other interesting sources

Infrared photometry (e.g. Aspin, Sandell, & Russel, 1994; Aspin & Sandell, 1997; Lada, Alves, & Lada, 1996) shows that SVS 16 is highly obscured ($`A_V26`$). Preibisch, Neuhäuser, & Stanke (1998) report this is a binary system consisting of two very young M-type PMS stars without significant amount of circumstellar matter with a separation of 1$`\mathrm{}`$. ROSAT data (Preibisch, 1997b; Preibisch, Neuhäuser, & Stanke, 1998) indicated SVS 16 has an extremely high constant X-ray luminosity $`\mathrm{log}L_x32.3`$ erg s-1 in the $`0.12.4`$ keV, based on the extinction of $`A_V=26.2`$ mag from near-IR data. In contrast to that result, Chandra data indicate an evident flare showing a much lower column density $`\mathrm{log}N_H=22.1`$ cm-2 or $`A_V7`$ (Figure 14). The presence of soft X-rays indicates that the source is not very deeply embedded into the cloud. The lower column density reduces the inferred corrected X-ray luminosity to $`\mathrm{log}L_c=30.6`$ erg s-1. Both IR and X-ray data are quite reliable and suggest that the plasma emitting the X-rays does not originate in the same region as the IR emission from this source.

Source #58 is a known classical T-Tauri star exhibiting strong variation and large circular polarization in the radio continuum (Rodríguez, Anglada, & Curiel, 1999), which indicates the presence of gyrosynchrotron emission from particles accelerated in situ by magnetic reconnection flares. This demonstrates the similarity in the production mechanism of the X-ray emission to that of magnetically active WTTs (Feigelson & Montmerle, 1985). The only known optical counterpart (from our KPNO image) has $`m_I22.0`$, which means that the source is deeply embedded into the molecular cloud. Chandra source #59 is an X-ray discovered companion to the #58. It has a projected separation of $`2\mathrm{}(640`$ AU) from #58 (Figure 2d). Both components have nearly identical spectra with $`\mathrm{log}N_H=22.2`$ cm-2, suggesting it may be a physical binary. With 71 counts, #59 exhibits an X-ray flare.

At optical and infrared wavelengths it is hard to detect any objects in the vicinity of SVS 3 (#64) because of its extreme brightness. The difference between X-ray brightnesses is not so dramatic, even with the moderately high luminosity $`\mathrm{log}L_t=30.4`$ erg s-1 for SVS 3, so we are able to discover a flaring young T-Tauri star (#65) with a projected separation of 3$`\mathrm{}`$ from SVS 3 (Figure 2e). An X-ray spectrum extracted from 153 counts shows about the same absorption column density $`\mathrm{log}N_H22.0_{0.1}^{+0.1}`$ cm-2 for source #65 as for SVS 3 and the plasma energy of $`2.8_{0.7}^{+1.0}`$ keV.

## 13 Conclusions

We present a 37.8 ks Chandra ACIS observation of the NGC 1333 star formation region within the Perseus molecular cloud complex. The main conclusions of our study are as follows:

1. We detect 127 X-ray sources with a limiting luminosity of $`10^{28.0}`$ erg s-1. Among them, 30 are probably extragalactic background objects, and 2 are foreground stars. The remaining 95 (77 bright and 18 faint tentative ACIS sources) are identified with cluster members. Two T Tauri stars are discovered in the ACIS images as previously unknown components of visual binaries.
2. The X-ray luminosity function of the sample of 77 bright cluster members is approximately lognormal with mean and standard deviation $`<\mathrm{log}L_c>=29.7\pm 0.5`$ erg s-1 after correction for interstellar absorption. Most of the sources have plasma energies between $`0.63`$ keV, a typical range for the X-ray active T Tauri stars. The trend between increased variability and increased hardness ratio can not be discerned.
3. A complete K-band luminosity function distribution of the observed region including Table 3 indicates that we detect all cluster members with $`K<12`$ and over half of members with $`K>12`$. Their average K-band magnitude of $`K11`$ corresponds to masses between $`0.20.4`$ M for a cluster age of $`1`$ Myr.
4. We find a good correlation $`L_xJ`$ which confirms a well known relation $`L_xL_{bol}`$ found in many star forming regions.
5. The observed X-ray emission from two late-B stars is consistent with emission originating from unresolved late-type companions.
6. We detect seven X-ray emitting YSOs which drive optically visible jets as well as one deeply embedded object that has not been detected in near-IR observations. The last one is presumably Class I protostar.
7. We also find no systematic differences in X-ray luminosity distributions between two complete subsamples of CTTs and WTTs. That suggests that there is no difference in the astrophysical mechanism of WTT and CTT X-ray emission production. The presence or absence of an outflows does not appear to produce any difference in X-ray properties of YSOs.
8. We find that the X-ray counterpart of SVS 16 has the column density much lower than that expected from near-IR photometry and thus its X-ray luminosity is not anomalously high, as has been previously suggested.

We thank Patrick Broos and Yohko Tsuboi (Penn State) for expert assistance with data analysis; Joao Alves (ESO) for useful discussions and assistance with near-IR data; Thomas Preibisch (Max-Planck-Institut für Radioastronomie) for communication of unpublished Chandra findings on IC 348; and the anonymous referee for helpful comments. This work was supported by the SAO grant GO0-1092X.


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# Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis

(DRAFT: )

## Abstract

We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic “transparent” convergence, convergence with *a priori* prediction of errors, to beyond chemical (millihartree) accuracy. The method is ideal for exploration of materials under novel conditions where there is little experience with how traditional methods perform and for the development and use of chemically accurate density functionals, which demand reliable access to such precision.

wavelets,multiresolution analysis, *ab initio*,density functional theory,electronic structure,chemical accuracy,MgO

Over the last several decades, the *ab initio* density-functional approach, which replaces the many-body wave function with a set of single-particle “Kohn-Sham” orbitals moving in an effective potentialKohn and Sham (1965), has opened to first-principles study a diverse array of condensed matter phenomena ranging from plasticity, diffusion and surface reconstruction to melting and chemical reactionsPayne et al. (1992). While density-functional theory is exact in principle, the true form of the effective potential as a functional of the orbitals is unknown. Current research is pushing available approximations to this functional toward *chemical accuracy*Perdew et al. (1997), typically defined as predicting bond-breaking energies to 1 kcal/mol = 1.6 millihartree. The prime motivation for this precision is the ability to predict rates of microscopic processes at room temperature, where the relevant energy scale is $`k_\mathrm{B}T`$ 1 millihartree.

Unfortunately, current feasible representations for the Kohn-Sham orbitals, such as the plane-wave pseudopotential approachPayne et al. (1992) or the atomic sphere methodsAndersen (1975), are not easily improved systematically to millihartree accuracy. For instance, although plane-wave bases converge systematically with basis size, pseudopotential calculations require significant experience in the construction of reliable potentialsPayne et al. (1992). And, although atomic sphere methods use the Coulomb potential of the nuclei directly, they remain also an art involving many parameters and requiring significant expertise to ensure millihartree accuracy consistentlySingh. (1994). As testimony to these difficulties, it is not uncommon to find in the literature disagreements over the predictions of density-functional theory.

To illustrate this, Table 1 presents the lattice constant, cohesive energy and bulk modulus of a very simple solid, MgO in its rock-salt structure, both as measured in experimentsLide and Frederikse (1995-1996); Sangster et al. (1970); Anderson and Andreatch Jr. (1966) *and* and as calculated within the local spin-density approximation (LSDA) when using various representations for the Kohn-Sham orbitalsTaurian et al. (1985); Schrömberger and Aryasetiawan (1995); Mehl et al. (1988); Chang and Cohen (1984); Cappellini et al. (2000). No two methods in the table agree consistently on the predictions of LSDA. For each property, the spread in predictions is on the order of the discrepancy from the experiment. Without direct estimation of the errors, it is difficult to judge how much of each discrepancy is inherent in LSDA or due to biases built into the different representations. Hence, the use of existing methods is questionable when exploring materials under novel conditions where there is little experience with how such methods perform, as in the study of materials at geological pressures under which atomic cores begin to overlap. (There is recent interest in *ab initio* study of MgO under such conditionsKarki et al. (1999).) Finally, lack of consistent access to millihartree precision hampers development and eventual use of chemically accurate functionals.

The purpose of this letter is to demonstrate for the first time that a new general representation, a wavelet-like multiresolution analysis, provides for solid-state electronic structure calculations an unprecedented level of precision and a new capability for *transparent convergence*, systematic convergence with an extremely simple and predictable scaling for the errors. We also demonstrate the first wavelet calculations to employ generalized gradient approximations (GGAs). We find GGAs to fit seamlessly within our approach, without special concerns such as the discontinuities at the sphere boundaries which arise in the atomic sphere methodsSingh et al. (1991).

To date, the application of multiresolution analysis to *ab initio* calculations has been limited solely to very simple systems, such as single-electron atomsCho et al. (1993), the diatomic hydrogen moleculeTymczak and Wang (1997), diatomic oxygen using pseudopotentialsWei and Chou (1996), purely electrostatic problems without electronic structureGoedecker and Ivanov (1998), or all-electron calculations of atomsArias et al. (1994). Only recently have all-electron wavelet calculations of small molecules appeared in the literatureHan et al. (1999); Engeness and Arias (2002). Here, new techniquesLippert et al. (1998); Arias (1999) enable us to present the first such calculations in solids and the first to include gradient corrected density functionals.

*Multiresolution analysis —* A multiresolution analysis consists of a basis set of spatially localized functions which describe fluctuations on a hierarchy of length scales, each separated by a factor of two, with the basis functions representing each of these levels of resolution organized on simple rectilinear grids. (Ref. Arias (1999) provides a detailed review.) The central, nontrivial mathematical result of multiresolution analysis is that, with appropriately chosen basis functions, this multilevel description is mathematically equivalent to a uniform grid of basis functions on the finest level of resolutionMallat (1989); Meyer (1986). This key result allows for *a priori* knowledge of convergence. In particular, the use of third-order interpolating basis functions in the present work implies that all errors scale as the fourth power of the spacing on the finest level, a factor of sixteen for each additional level of resolution.

The superiority of the multiresolution analysis over the uniform representation comes from the unique way in which the analysis represents information. Because fine-scale coefficients carry information only about high spatial frequencies, they drop rapidly to zero with distance away from the nucleiHan et al. (1999); Arias (1999). Thus, *restriction* of the basis, elimination of functions from finer levels far from the nuclei, has controllably negligible effect on the outcome of the calculation. In practice, sufficient functions can be restricted from the basis so that the basis size and workload grow linearly with the number of levels of resolution, making convergence exponential with basis sizeHan et al. (1999); Arias et al. (1994).

The primary reason for the limitation of wavelet calculations to very simple systems in the past has been the lack of efficient algorithms suited to the solution of non-linear partial differential equations. We recently introduced new algorithmsLippert et al. (1998); Arias (1999) which are faster than the approaches used in the older wavelet electronic-structure works by some three to four orders of magnitude. With these methods, all-electron calculations now require an effort of the same order of magnitude as their pseudopotential counterpartsEngeness and Arias (2002), opening the possibility of all-electron wavelet calculations of non-trivial systems.

Given a multiresolution representation, our density-functional calculations proceed by straightforward expansion of the Kohn-Sham LagrangianArias (1999); Ismail-Beigi and Arias (2000) or, equivalently, energy functionalKohn and Sham (1965), employing nuclear potentials constructed as described in Engeness and Arias (2002) and employing either the Vosko, Wilk and Nussair parameterization (VWN) of LSDAVosko et al. (1980); Vosko and Wilk (1980) or the Perdew, Burke and Ernzerhof parameterization (PBE96) of GGAPerdew et al. (1996). The calculations then locate the stationary point of the functional using standard preconditioned conjugate gradient methods with analytic continuation as in Arias et al. (1992) to maintain the orthonormality constraints among the Kohn-Sham orbitals.

Refs. Arias (1999); Engeness and Arias (2002) give the full details of our implementation, with the exception of four extensions which proved critical in carrying out calculations in solids to high precision: (1) treatment of boundary conditions for Bloch states, (2) symmetrization of the electron density, (3) expansion of the electron density on higher resolution grids, and (4) the extension of our approach to include gradient corrections to the exchange-correlation energy.

(1) In a finite multiresolution basis, the common practice of expanding the periodic parts $`u_{nk}(r)`$, rather than the full Bloch orbitals $`\psi _{nk}(r)=e^{ikr}u_{nk}(r)`$, does not ensure *extensivity*, that decreasing cell size while correspondingly increasing Brillouin-zone sampling results in identical total energies. However, because wavelet bases share the translational symmetries of the lattice, their expansion coefficients satisfy a discrete Bloch’s theorem, $`c_{x+R}=e^{ikR}c_x`$, where $`c_x`$ and $`R`$ are, respectively, the expansion coefficient for the basis function centered at $`x`$ and any lattice vector. We thus implement Bloch states by storing the coefficients $`c_x`$ for each orbital $`\psi _{nk}`$ in a single representative cell and producing all needed coefficients $`c_{x+R}`$ by multiplying the corresponding coefficient $`c_x`$ by $`e^{ikR}`$ (“twisted boundary conditions”).

(2) For k-point sampling, we use the scheme of Monkhorst and Pack Monkhorst and Pack (1976) with symmetry folding of the Brillioun zone. For this folding to be exact, the symmetrized electron density must be expandable in a multiresolution basis respecting the symmetries of the crystal. Accordingly, we symmetrize the density with the operator $`sP𝒥SP𝒥`$, composed from the usual real-space symmetrization operator $`S`$, a projector onto basis functions which have all symmetry partners $`P`$, and the forward $``$ and inverse $`𝒥`$ wavelet transforms of Arias (1999). Moreover, differentiation of the total energy shows that the self-consistent potential requires a further symmetrization with the operator $`s^{}`$, a different operator from $`s`$ because $`𝒥^{}`$ for non-orthogonal bases.

(3) In our older approach, which samples real-space quantities only at the centers of basis functionsEngeness and Arias (2002), errors in approximate evaluation of the total energy dominate errors from incomplete representation of the orbitals. Accordingly, we now save considerable computational effort by expanding the orbitals in a basis of exactly half the spatial resolution of that representing the other quantities. This proves critical to the present calculations and requires the introduction of new transform operators to be described in depth in a forthcoming publication.

(4) Gradient corrections implement simply and naturally within our framework. Using the notation established in Arias (1999), the exchange-correlation energy

$$E_{xc}=d^3xn(x)ϵ_{xc}(_{x_1}n(x),_{x_2}n(x),_{x_3}n(x),n(x))$$

becomes

$$E_{xc}=\left(𝒥n\right)^{}𝒪𝒥ϵ_{xc}(𝒟_1𝒥n,𝒟_2𝒥n,𝒟_3𝒥n,n),$$
(1)
where $`n`$ is a vector of values of the electron density at sampling points at the centers of the basis functions, the $`𝒟_i`$ are matrices of values of the $`_{x_i}`$ derivative of each basis function at each such sample point, and $`𝒪`$ is the matrix of overlaps among basis functions. The exchange-correlation potential then follows directly by differentiating (1) with respect to $`n`$, which introduces no new operators other than the Hermitian conjugates of the $`𝒟_i`$.

*Transparent convergence —* To illustrate the feasibility of larger calculations in complex systems, we study an eight atom cubic supercell of MgO. Without pseudizing or treating differently the core states or core regions, our results converge directly to the true LSDA/GGA predictions as a function of only three parameters: number of iterations in the self-consistent solution of the Kohn-Sham equations, the number of k-points in the sampling of the Brillouin zone, and the size of the multiresolution basis. The remaining paragraphs of this section address these three parameters one by one.

Despite the broad range of length scales in the calculation, the convergence of conjugate-gradient minimization is extremely good (0.12 digits/iteration), even when compared to that of plane-wave pseudopotential calculations. As Arias (1999); Arias and Engeness (2000) discuss, this results from the use of our specific non-orthogonal basis with a simple diagonal preconditioner. This approach achieves millihartree precision (corresponding to six significant figures) within just forty iterations of starting from randomized atomic wave functions. We typically ran eighty iterations.

Exploring convergence with respect to Brillioun zone sampling (with a multiresolution basis somewhat smaller than that which the calculations below employ) we find that that eight k-points, which reduce to one special point at $`[\mathrm{0.25\hspace{0.17em}0.25\hspace{0.17em}0.25}]`$ in the irreducible wedge, suffice to converge the energy to 0.3 millihartree per chemical unit, better than chemical accuracy.

A key, novel result of this work is the simple form of the convergence to the full all-electron result with increasing basis set and the high precisions which this allows us to reach. Figure 1 shows for both LSDA and GGA the total energy per MgO chemical unit as a function of the fourth power of the spacing on the finest level for the multiresolution grids in Table 2 when truncated at four, five and six levels of refinement. The results demonstrate that the basis convergence of GGA is almost identical that that of LDA, with no adverse effects from the presence of second derivatives of the density in the exchange-correlation potential. The data clearly exhibit the *a priori* expected quartic convergence, thus demonstrating that the restriction of the basis has negligible effect and that the calculation has entered the asymptotic convergence regime where there are no hidden convergence “shoulders”. The quality of the linear fit empowers extrapolation to infinite resolution (stars in the figure insets) with an error of only $``$14 *micro*hartree, far below the tolerances described for the most accurate of the standard approachesMehl et al. (1988). We also see that, even without extrapolation, six levels of refinement suffice to give the energy to within 0.5 millihartree per chemical unit. Thus, the present approach gives simple, transparent knowledge of the precision of the calculation at any stage. We believe the simplicity of the convergence of multiresolution analysis to the all-electron result in a practical calculation to be unique in the field of electronic structure.

*Results —* Table 3 summarizes the predictions of the LSDA-VWN and GGA-PBE96 parameterizations of density-functional theory, when computed with one special k-point and the six-level restriction of the multiresolution analysis from Table 2, which the discussion above establishes to give millihartree precision. Note that, to allow direct comparison with the values available in the literature, the table lists the value of the binding energy at the experimental lattice constant. Comparison of Table 1 with Table 3 shows that, of the traditional methods, only FP-LAPW consistently reproduces the fully converged LSDA results to chemical accuracy. Further, it is now possible to make a definitive determination of the relative transferability among pseudopotentials. Finally, we can now judge unambiguously the predictions of LSDA and GGA for MgO. As generally the case for LSDA, the lattice constant is within a few percent (-1.5%) of the experiment, the system is slightly over bound (+14%), and the bulk modulus is in error by several percent (5-10%, depending upon to which experiment we compare). For GGA relative to LSDA, we find the typical expansion of the lattice constant, correction of the over-binding (when including atomic spin-polarization energies) and decrease in the bulk modulus. For MgO, GGA improves these results dramatically.

*Conclusions —* We report the first solid-state all-electron calculations within a wavelet-like multiresolution analysis and the first multiresolution calculations to include gradient corrections. The results give the first *independent* verification that, of the traditional methods, FP-LAPW is by far the most accurate and gives the first unambiguous demonstration that GGA outperforms LSDA for MgO. We also demonstrate multiresolution analysis to be unique among electronic-structure representations in exhibiting extremely simple and predictable convergence to far beyond millihartree accuracy. This approach, therefore, is ideal for novel problems such as the study of the impact of core polarization effects on electron energy loss and X-ray absorption spectra and the investigation of materials under geological pressures, applications where the use of the traditional, less systematic approaches remains more an art than a science.

###### Acknowledgements.

This work supported in part by the NSF Information Technology Research program (Award No. 0085969) and in part by the US DOE ASCI ASAP Level 2 program (Contract No. B347887). TDE would like to thank the Research Council of Norway. IPD would like to acknowledge support from the Cornell Department of Physics. Computational support by the Cornell Center for Materials Research supported under NSF DMR-9632275.