1991-2000

83. C. A. Traynor, J. B. Anderson, and B. M. Boghosian, Quantum Monte Carlo Calculation of the Ground State of the Hydrogen Molecule, J. Chem. Phys. 94, 3657 (1991).
    


84. S. D. Piersall and J. B. Anderson, Direct Simulation of Chemical Reaction Systems: Simple Bimolecular Reactions, J. Chem. Phys. 95, 971 (1991).
    

Distribution of energies for collisions of A and B in reaction system with departures from thermal equilibrium. Set II. 1000 K. Circles: direct Monte Carlo simulation. Bars: thermal equilibrium. Arrow: E_rel = E*, energy required for reaction, 5 kcal/mol. The depletion of energetic reactants is evident for energies above E*

Taken from 84.

85. J. B. Anderson, Quantum Chemistry by Random Walk, in Very Large Scale Computation in the 21st Century (J. Mesirov, Ed.), 73-75, Society for Industrial and Applied Mathematics, Philadelphia, 1991.
    


86. J. B. Anderson, C. A. Traynor, and B. M. Boghosian, Quantum Chemistry by Random Walk: Exact Treatment of Many-Electron Systems, J. Chem. Phys. 95, 7418 (1991).
    

Nodal hypersurface determined in Monte Carlo Calculations for H₂ ³S_u⁺. For the first electron at each of the open circles the positions of the second electron which give a value of zero for the wave function are given by the line passing through the circle. The resolution is about 0.3 a.u.

Taken from 86.

87. J. B. Anderson, Quantum Chemistry by Random Walk: Higher Accuracy for H3+, J. Chem. Phys. 96, 3702 (1992).

A time-line history of quantum calculations of the electronic energy of H₃⁺ in equilateral-triangle nuclear configurations of side length approximately 1.6500 bohr. Error bars are indicated for quantum Monte Carlo calculations.

Taken from 87.

88. S. D. Piersall and J. B. Anderson, Direct Monte Carlo Simulation of Chemical Reaction Systems: A Lindemann-Christiansen Unimolecular Reaction, Chem. Phys. Lett. 189, 95 (1992).
    


89. D. L. Diedrich and J. B. Anderson, An Accurate Monte Carlo Calculation of the Barrier Height for the Reaction H + H₂ --> H₂ + H, Science 258, 786 (1992).
    


90. J. B. Anderson, C. A. Traynor, and B. M. Boghosian, An Exact Quantum Monte Carlo Calculation of the Helium-Helium Intermolecular Potential, J. Chem. Phys. 99, 345 (1993).
    


91. S. M. Dunn and J. B. Anderson, Direct Monte Carlo Simulation of Chemical Reaction Systems: Internal Energy Transfer and an Energy-Dependent Unimolecular Reaction, J. Chem. Phys. 99, 6607 (1993).
    


92. A. Bhattacharya and J. B. Anderson, An Exact Quantum Monte Carlo  Calculation of the H-He Interaction Potential, Phys. Rev. A 49, 2441 (1994).
    


93. J. B. Anderson, Potential Energy Surface for the Hydrogen-Iodine Reaction, J. Chem. Phys. 100, 4253 (1994).
    


94. D. L. Diedrich and J. B. Anderson, Exact Quantum Monte Carlo Calculations of the Potential Energy Surface for the Reaction H + H2 ® H2 + H, J. Chem. Phys. 100, 8089 (1994).
    


95. A. Bhattacharya and J. B. Anderson, The Interaction Potential of a Symmetric Helium Trimer, J. Chem. Phys. 100, 8999 (1994).
    


96. J. B. Anderson, Exact Quantum Chemistry by Monte Carlo Methods, in Understanding Chemical Reactivity, (S. R. Langhoff, Ed.) Kluwer Academic Publishers, Dordrecht, pp. 1-45 (1995).
    


97. J. B. Anderson, Fixed-Node Quantum Monte Carlo, International Reviews in Physical Chemistry 14, 85 (1995).
    


98. S. M. Dunn and J. B. Anderson, Direct Monte Carlo Simulation of Chemical Reaction Systems: Dissociation and Recombination, J. Chem. Phys. 102, 2812 (1995).
    


99. B. Chen and J. B. Anderson, Improved Quantum Monte Carlo Calculation of the Ground State of the Hydrogen Molecule, J. Chem. Phys. 102, 2802 (1995).
    


100. B. Chen and J. B. Anderson, A Simplified Released-Node Quantum Monte Carlo Calculation of the Ground State of LiH, J. Chem. Phys. 102, 4491 (1995).
     


101. J. B. Anderson, Predicting Rare Events in Molecular Dynamics, Advances in Chemical Physics 91, 381 (1995).
     


102. J. B. Anderson, Exact Quantum Chemistry from High Performance Computing and Monte Carlo Methods, in Proceedings, 1994 Mardi Gras Conference on Teraflop Computing and New Grand Challenge Applications, (R. K. Kalia and P. Vashista, Eds.), Nova, New York, 1995, p. 169.
     


103. J. B. Anderson, Exact Ab Initio Quantum Chemistry, in New Methods in Quantum Theory, (C. A. Tsipis et al., Eds.), Kluwer, Dordrecht, 1996, pp. 463-468.
     


104. K. Raghavachari and J. B. Anderson, Electron Correlation Effects in Molecules, J. Chem. Phys. (Anniversary Issue) 100, 12960-12973 (1996).
     


105. J. B. Anderson, The Hydrogen Iodine Reactions:  100 Years Later, in Gas Phase Chemical Reaction Systems, Experiments and Models, 100 Years after Max Bodenstein, (J. Wolfrum et al., Eds., Springer-Verlag, Berlin) 1996, pp. 167-176.
     


106. A. Lüchow and J. B. Anderson, Accurate Quantum Monte Carlo Calculations for Hydrogen Fluoride and the Fluorine Atom, J. Chem. Phys. 105, 4636 (1996).
     


107. A. Lüchow and J. B. Anderson, First-Row Hydrides:  Dissociation and Ground State Energies Using Quantum Monte Carlo, J. Chem. Phys. 105, 7573 (1996).
     


108. M. Mella, A. Luechow, and J. B. Anderson, An Improved Transition Matrix for Variational Quantum Monte Carlo, Chem. Phys. Lett. 265, 467 (1997).
     


109. J. B. Anderson, M. Mella, and A. Luechow, Quantum Monte Carlo: Direct Determination of the Difference between True and Trial Wavefunctions, in Recent Advances in Quantum Monte Carlo Methods, (W. A. Lester, Jr., Ed.), World Scientific, Singapore, 1997, pp. 21-38.
     


110. A. Lüchow, J. B. Anderson, and D. Feller, Improved Estimates of the Total Correlation Energy in the Ground State of the Water Molecule, J. Chem. Phys. 106, 7706-7708  (1997).
     


111. J. B. Anderson, Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids, in Reviews in Computational Physics, Vol. 13, (K. B. Lipkowitz and D. B. Boyd, Eds.), Wiley, New York, 1999, pp. 133-181.
     


112. Y. S. M. Wu, A. Kuppermann, and J. B. Anderson, A Very High Accuracy Potential Energy Surface for H3, Phys. Chem. Chem Phys. 1, 929-937 (1999).
     


113. Y. Shlyakhter, S. Sokolova, A. Lüchow, and J. B. Anderson, Energetics of Carbon Clusters C8 and C10 from All-Electron Quantum Monte Carlo Calculations, J. Chem. Phys. 110, 10725-10729 (1999).

Sealing of QMC computational time with a system size. The dotted line varies as N³.

Taken from 113.

114. J. B. Anderson, Quantum Monte Carlo: Atoms, Molecules, Clusters, Liquids, and Solids, Reviews in Computational Physics 13, (K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, New York) 133-181 (1999).
     


115. S. Sokolova, A. Lüechow, and J. B. Anderson, Energetics of Carbon Clusters C20 from All-Electron Quantum Monte Carlo Calculations, Chem. Phys. Lett. 323, 229-233 (2000).
     


116. S. Sokolova and A. Luechow, An Ab Initio Study of TiC with the Diffusion Quantum Monte Carlo Method, Chem. Phys. Lett. 320, 421-424 (2000).
     


117. J. B. Anderson, Quantum Monte Carlo: Direct Calculation of Corrections to Trial Wave Functions and Their Energies, J. Chem. Phys. 112, 9699-9702 (2000).
     


118. A. Lüchow and J. B. Anderson, Monte Carlo Methods in Electronic Structure for Large Systems, Ann. Rev. Phys. Chem. 51, 501-526 (2000).