Investigating Quantum Monte Carlo, Electronic Structure Theory
Publications
Found 90 results
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1999. Monte Carlo eigenvalue methods in quantum mechanics and statistical mechanics. MONTE CARLO METHODS IN CHEMICAL PHYSICS. 105:65-115.
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1999. Variational Monte Carlo basics and applications to atoms and molecules. QUANTUM MONTE CARLO METHODS IN PHYSICS AND CHEMISTRY. 525:129-160.
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1998. Are unoccupied Kohn-Sham eigenvalues related to excitation energies? ELECTRONIC DENSITY FUNCTIONAL THEORY: RECENT PROGRESS AND NEW DIRECTIONS. :167-176.
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1998. Evidence of physical reality in the Kohn-Sham potential: The case of atomic Ne. Phys. Rev. A. 57:2466-2469.
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1998. Natural orbital functional for the many-electron problem. Phys. Rev. Lett.. 81:866-869.
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1998. Relationship of Kohn-Sham eigenvalues to excitation energies. CHEMICAL PHYSICS Lett.. 288:391-395.
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1998. Spin contamination in quantum Monte Carlo wave functions. J. Chem. Phys.. 108:8838-8847.
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1997. Accuracy of electronic wave functions in quantum Monte Carlo: The effect of high-order correlations. J. Chem. Phys.. 107:3007-3013.
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1997. Critical assessment of the self-interaction-corrected local-density-functional method and its algorithmic implementation. Phys. Rev. A. 55:1765-1771.
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1997. Excitation energies from density functional perturbation theory. J. Chem. Phys.. 107:9994-10002.
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1997. Local correlation energies of two-electron atoms and model systems. Phys. Rev. A. 56:290-296.
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1997. Prospects for improved density functionals. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 213:122-COMP.
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1996. Generalized gradient approximations to density functional theory: Comparion with exact results. Recent Developments and Applications of Density Functional Theory.
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1996. Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules. J. Chem. Phys.. 105:213-226.
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1996. Separation of the exchange-correlation potential into exchange plus correlation: An optimized effective potential approach. Phys. Rev. A. 54:4810-4814.
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1995. ALL-ELECTRON STUDY OF GRADIENT CORRECTIONS TO THE LOCAL-DENSITY FUNCTIONAL IN METALLIC SYSTEMS. Phys. Rev. B. 51:4105-4109.
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1995. ELECTRON INTRACULE DENSITIES WITH CORRECT ELECTRON COALESCENCE CUSPS FROM HILLER-SUCHER-FEINBERG-TYPE IDENTITIES. J. Chem. Phys.. 103:6093-6103.
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1994. ACCURATE EXCHANGE-CORRELATION POTENTIALS AND TOTAL-ENERGY COMPONENTS FOR THE HELIUM ISOELECTRONIC SERIES. Phys. Rev. A. 50:3827-3837.
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1994. ALL-ELECTRON LOCAL-DENSITY AND GENERALIZED-GRADIENT CALCULATIONS OF THE STRUCTURAL-PROPERTIES OF SEMICONDUCTORS. Phys. Rev. B. 50:14947-14951.
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1994. COMPARISON OF EXACT AND APPROXIMATE DENSITY FUNCTIONALS FOR AN EXACTLY SOLUBLE MODEL. J. Chem. Phys.. 100:1290-1296.
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1993. ACCELERATED METROPOLIS METHOD. Phys. Rev. Lett.. 71:408-411.
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1993. A DIFFUSION MONTE-CARLO ALGORITHM WITH VERY SMALL TIME-STEP ERRORS. J. Chem. Phys.. 99:2865-2890.
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1992. ENERGIES, DENSITIES, AND PAIR CORRELATION-FUNCTIONS OF JELLIUM SPHERES BY THE VARIATIONAL MONTE-CARLO METHOD. Phys. Rev. B. 45:6293-6296.
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1991. FOCKS EXPANSION, KATOS CUSP CONDITIONS, AND THE EXPONENTIAL ANSATZ. Phys. Rev. A. 44:5537-5546.
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1989. 2 ASPECTS OF QUANTUM MONTE-CARLO - DETERMINATION OF ACCURATE WAVEFUNCTIONS AND DETERMINATION OF POTENTIAL-ENERGY SURFACES OF MOLECULES. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. :217-230.
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1988. OPTIMIZED TRIAL WAVE-FUNCTIONS FOR QUANTUM MONTE-CARLO CALCULATIONS. Phys. Rev. Lett.. 60:1719-1722.
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1986. CALCULATED AGAINST EXPERIMENTAL CHARGE-DENSITY DISTRIBUTION OF BE METAL. JOURNAL OF PHYSICS F-METAL PHYSICS. 16:1207-1212.
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1986. CALCULATION OF HELIUM DIFFRACTION FROM METAL-SURFACES. SURFACE SCIENCE. 169:299-316.
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1986. IMPROVED MONTE-CARLO RENORMALIZATION-GROUP METHOD. JOURNAL OF STATISTICAL PHYSICS. 43:1095-1099.
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1985. ADSORPTION SITE, ADSORPTION ENERGY, AND NORMAL VIBRATION FREQUENCY OF H ON NI(100) VIA TOTAL-ENERGY CALCULATIONS. Phys. Rev. Lett.. 54:1551-1554.
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1985. THE PRESSURE DEPENDENCES OF TIS2 AND TISE2 BAND STRUCTURES. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS. 18:1595-1603.
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1984. REPULSIVE INTERACTION OF THE HELIUM ATOM WITH A METAL-SURFACE. Phys. Rev. B. 29:2314-2316.
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1984. SURFACE-WAVE-INDUCED INTERFERENCE EFFECTS IN ANGLE-RESOLVED PHOTOEMISSION. Phys. Rev. Lett.. 53:1493-1496.
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1982. BAND-STRUCTURE, INTERCALATION, AND INTERLAYER INTERACTIONS OF TRANSITION-METAL DICHALCOGENIDES - TIS2 AND LITIS2. PHYSICAL REVIEW B. 26:4935-4950.
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1982. CALCULATION OF THE HELIUM DIFFRACTION FROM THE RECONSTRUCTED AU(110) SURFACE. SURFACE SCIENCE. 119:L393-L400.
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1982. CALCULATION OF THE HELIUM DIFFRACTION FROM THE RECONSTRUCTED AU(110) SURFACE. SURFACE SCIENCE. 119:L393-L400.
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1982. RARE-GAS-METAL PAIR POTENTIAL - HE-VACANCY INTERACTION. JOURNAL OF PHYSICS F-METAL PHYSICS. 12:L7-L11.
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1980. EMBEDDED CLUSTER MODEL OF NBO2 - COMPTON PROFILE AND ELECTRONIC-SPECTRA. PHYSICAL REVIEW B. 21:852-861.
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1977. ANISOTROPIC ULTRASOUND PROPAGATION IN A SMECTIC-C LIQUID-CRYSTAL. MOLECULAR CRYSTALS AND LIQUID CRYSTALS. 40:79-89.
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0. Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer. {J. Chem. Phys.}. {140}