By Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, Jr. (Eds.)
content material: PREFACE ; I. ACCURACY AND PRECISION OF QUANTUM MONTE CARLO CALCULATIONS ; 1. CORRELATED SAMPLING FOR strength changes IN DIFFUSION QUANTUM MONTE CARLO ; JAMES B. ANDERSON ; 2. inhabitants keep watch over BIAS WITH purposes TO PARALLEL DIFFUSION MONTE CARLO ; JARON T. KROGEL AND DAVID M. CEPERLEY ; three. ENHANCEMENT OF SAMPLING potency IN AB INITIO MONTE CARLO SIMULATIONS utilizing AN AUXILIARY power power floor ; AKIRA NAKAYAMA AND TETSUYA TAKETSUGU ; four. contemporary leads to the precise remedy OF FERMIONS AT 0 AND FINITE TEMPERATURE ; NORM M. TUBMAN, JONATHAN L. DUBOIS, AND BERNI J. ALDER ; II. alternate NODES AND SIMULATED ELECTRON DISTRIBUTION ; five. QUANTUM MONTE CARLO dealing with THE HARTREE-FOCK SYMMETRY problem: THE CASE OF HYDROGEN earrings ; PETER REINHARDT, JULIEN TOULOUSE, ROLAND ASSARAF, C. J. UMRIGAR, AND PHILIP E. HOGGAN ; 6. unmarried ELECTRON DENSITIES FROM QUANTUM MONTE CARLO SIMULATIONS ; ARNE LUCHOW AND RENE PETZ ; 7. MANY-BODY NODAL HYPERSURFACE AND area AVERAGES FOR CORRELATED WAVE services ; SHUMING HU, KEVIN RASCH, AND LUBOS MITAS ; III. huge AND EXPERIMENTALLY difficult platforms ; eight. A QUANTUM MONTE CARLO examine OF the floor kingdom CHROMIUM DIMER ; KENTA HONGO AND RYO MAEZONO ; nine. A BENCHMARK QUANTUM MONTE CARLO learn OF MOLECULAR CRYSTAL POLYMORPHISM: A tough CASE FOR DENSITY-FUNCTIONAL thought ; MARK A. WATSON, KENTA HONGO, TOSHIAKI IITAKA, AND ALAN ASPURU-GUZIK ; 10. QUANTUM MONTE CARLO IN PRESENCE OF SPIN-ORBIT interplay ; A. AMBROSETTI, F. PEDERIVA, E. LIPPARINI, AND L. MITAS ; eleven. HIGH-ENERGY ELECTRON SCATTERING FROM chosen DIATOMICS utilizing MONTE CARLO tools ; S. A. ALEXANDER, SUMITA DATTA, AND R. L. COLDWELL ; 12. learning homes OF FLOPPY MOLECULES utilizing DIFFUSION MONTE CARLO ; ANNE B. MCCOY, CHARLOTTE E. HINKLE, AND ANDREW S. PETIT ; thirteen. QUANTUM MONTE CARLO learn OF THE BINDING OF A POSITRON TO POLAR MOLECULES ; YUKIUMI KITA AND MASANORI TACHIKAWA ; IV. HYBRID MOLECULAR MECHANICS/DYNAMICS AND MONTE CARLO ALGORITHMS ; 14. MOLECULAR DYNAMICS AND HYBRID MONTE CARLO ALGORITHMS FOR THE VARIATIONAL direction critical WITH A FOURTH-ORDER PROPAGATOR ; SHINICHI MIURA ; 15. AB INITIO course imperative MOLECULAR DYNAMICS AND MONTE CARLO SIMULATIONS FOR WATER TRIMER AND OLIGOPEPTIDE ; TAKATOSHI FUJITA, MASA-AKI KUSA, TAKAYUKI FUJIWARA, YUJI MOCHIZUKI, AND ; SHIGENORI TANAKA ; sixteen. past A unmarried SOLVATED ELECTRON: HYBRID QUANTUM MONTE CARLO AND MOLECULAR MECHANICS technique ; D. YU. ZUBAREV AND W. A. LESTER, JR. ; V. prior AND way forward for QUANTUM MONTE CARLO ; 17. QUANTUM MONTE CARLO AND ZDENEK HERMAN'S ENCHANTED PSILAND ; JAMES B. ANDERSON ; EDITORS' BIOGRAPHIES ; INDEXES ; writer INDEX ; topic INDEX
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Lett. 1992, 19. ; Nemoto, K. J. Phys. Soc. Jpn. 1996, 65. Maisuradze, G. ; Thompson, D. ; Wagner, A. ; Minkoff, M. J. Chem. Phys. 2003, 119. ; Thompson, D. ; Wagner, A. ; Minkoff, M. J. Chem. Phys. 2004, 120. ; Collins, M. A. J. Chem. Phys. 1994, 100. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2012. ch003 15. Feynman, R. P. Statistical Mechanics; Addison-Wesley: Redwood City, CA, 1972. 16. Pollock, E. ; Ceperley, D. M. Phys. Rev. B 1984, 30. 17. ; Klein, M. ; Chandler, D.
Neuhaus, T. Phys. Lett. B 1991, 267. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2012. ch004 Recent Results in the Exact Treatment of Fermions at Zero and Finite Temperature Norm M. Tubman,*,1,2 Jonathan L. DuBois,1 and Berni J. edu 2Department We present release-node quantum Monte Carlo simulations of the first row diatomic molecules and assess how accurately their ground state energies can be obtained with current computational resources. An explicit analysis of the fermion-boson energy difference shows a strong dependence on the nuclear charge, Z, which in turn determines the growth of the variance of the release-node energy.
If the system has the multiple minima separated by high energy barriers, it usually exhibits a quasi-ergodic behavior. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2012. ch003 advanced sampling method, such as J-walking (26), multicanonical sampling (27), and parallel tempering method (4, 9, 10). In the second part, we introduce a simple scheme in the context of hybrid Monte Carlo and hybrid path integral Monte Carlo methods, where the energy gradients are obtained from the computationally less expensive method, and in this chapter, we employ a lower level ab initio method for updating system configurations.
Advances in Quantum Monte Carlo by Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, Jr. (Eds.)