Quantum Monte Carlo methods in chemistry

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[9]  Kwon,et al.  Quasiparticle bands in a two-dimensional crystal found by GW and quantum Monte Carlo calculations. , 1995, Physical review. B, Condensed matter.

[10]  Foulkes,et al.  Variational and diffusion quantum Monte Carlo calculations at nonzero wave vectors: Theory and application to diamond-structure germanium. , 1995, Physical review. B, Condensed matter.

[11]  D. Ceperley Path integrals in the theory of condensed helium , 1995 .

[12]  Bin Chen,et al.  A simplified released-node quantum Monte Carlo calculation of the ground state of LiH , 1995 .

[13]  Zhang,et al.  Constrained path quantum Monte Carlo method for fermion ground states. , 1995, Physical review letters.

[14]  Johnson,et al.  Quantum Monte Carlo determination of the lithium 2 (2)S-->2 (2)P oscillator strength: Higher precision. , 1995, Physical review. A, Atomic, molecular, and optical physics.

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[20]  Ceperley,et al.  Equation of state of the hydrogen plasma by path integral Monte Carlo simulation. , 1994, Physical review letters.

[21]  Foulkes,et al.  Quantum Monte Carlo calculations for solids using special k points methods. , 1994, Physical review letters.

[22]  Zhang,et al.  Model fermion Monte Carlo method with antithetical pairs. , 1994, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[23]  Peter R. Taylor Eric Bylaska,et al.  C20: Fullerene, Bowl or Ring? New Results from Coupled-Cluster Calculations , 1994, chem-ph/9409001.

[24]  R. Bartlett,et al.  On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical , 1994 .

[25]  Kwon,et al.  Quantum Monte Carlo calculation of the Fermi-liquid parameters in the two-dimensional electron gas. , 1994, Physical review. B, Condensed matter.

[26]  M. Nightingale,et al.  Many‐body trial wave functions for atomic systems and ground states of small noble gas clusters , 1994, chem-ph/9406003.

[27]  Mitás Quantum Monte Carlo calculation of the Fe atom. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[28]  D. Ceperley,et al.  Generation of pseudopotentials from correlated wave functions , 1994 .

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[31]  Martin,et al.  Quantum Monte Carlo of nitrogen: Atom, dimer, atomic, and molecular solids. , 1994, Physical review letters.

[32]  T. Russo,et al.  Density functional calculations on first‐row transition metals , 1994, chem-ph/9403005.

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[34]  Kwon,et al.  Effects of three-body and backflow correlations in the two-dimensional electron gas. , 1993, Physical review. B, Condensed matter.

[35]  Baroni,et al.  Auxiliary-field quantum Monte Carlo calculations for systems with long-range repulsive interactions. , 1993, Physical review letters.

[36]  C. Umrigar,et al.  A diffusion Monte Carlo algorithm with very small time-step errors , 1993 .

[37]  S. Tanaka Cohesive Energy of NiO: A Quantum Monte Carlo Approach , 1993 .

[38]  Phillips,et al.  Electron-correlation energies and the structure of Si13. , 1993, Physical review. B, Condensed matter.

[39]  P. Cremaschi,et al.  Antisymmetry in quantum Monte Carlo methods , 1993 .

[40]  M. Caffarel,et al.  A Bayesian analysis of Green's function Monte Carlo correlation functions , 1992 .

[41]  D L Diedrich,et al.  An Accurate Quantum Monte Carlo Calculation of the Barrier Height for the Reaction H + H2 → H2 + H , 1992, Science.

[42]  K. Schmidt,et al.  Correlated Monte Carlo wave functions for some cations and anions of the first row atoms , 1992 .

[43]  K. Schmidt,et al.  Quantum simulation of the electronic structure of diatomic molecules , 1992 .

[44]  D. Ceperley,et al.  Path-integral calculations of normal liquid 3He. , 1992, Physical review letters.

[45]  Boninsegni,et al.  Green's-function Monte Carlo study of the t-J model. , 1992, Physical review. B, Condensed matter.

[46]  P. Reynolds,et al.  Monte Carlo determination of the oscillator strength and excited state lifetime for the Li 22S → 22P transition , 1992 .

[47]  R. Bartlett,et al.  Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results , 1992 .

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[49]  S. M. Rothstein,et al.  A method for relativistic variational Monte Carlo calculations , 1992 .

[50]  S. M. Rothstein,et al.  Infinitesimal differential diffusion quantum Monte Carlo study of diatomic vibrational frequencies , 1992 .

[51]  P. Giannozzi,et al.  Thirteen‐atom clusters: Equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si , 1992 .

[52]  Zhang,et al.  Exact Monte Carlo calculation for few-electron systems. , 1991, Physical review letters.

[53]  Mártin,et al.  Cohesive energy of silicon by the Green's-function Monte Carlo method. , 1991, Physical review. B, Condensed matter.

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[56]  Shirley,et al.  Core-valence partitioning and quasiparticle pseudopotentials. , 1991, Physical review. B, Condensed matter.

[57]  P. A. Christiansen Relativistic effective potentials in transition metal quantum Monte Carlo simulations , 1991 .

[58]  E. Clementi,et al.  Correlation energies in the isoelectronic series of He, Li, Be and Ne , 1991 .

[59]  Hamann,et al.  Positive-projection Monte Carlo simulation: A new variational approach to strongly interacting fermion systems. , 1990, Physical review letters.

[60]  Foulkes,et al.  Pseudopotentials with position-dependent electron masses. , 1990, Physical review. B, Condensed matter.

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[70]  Carlson,et al.  Fermion Monte Carlo algorithms and liquid 3He. , 1989, Physical review letters.

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[74]  Reynolds,et al.  Damped-core quantum Monte Carlo: Effective treatment for large-Z systems. , 1988, Physical review letters.

[75]  Wang,et al.  Variational quantum Monte Carlo nonlocal pseudopotential approach to solids: Cohesive and structural properties of diamond. , 1988, Physical review letters.

[76]  Wilson,et al.  Optimized trial wave functions for quantum Monte Carlo calculations. , 1988, Physical review letters.

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