By Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, Jr. (Eds.)

ISBN-10: 0841227500

ISBN-13: 9780841227507

ISBN-10: 0841227519

ISBN-13: 9780841227514

content material: PREFACE ; I. ACCURACY AND PRECISION OF QUANTUM MONTE CARLO CALCULATIONS ; 1. CORRELATED SAMPLING FOR strength variations IN DIFFUSION QUANTUM MONTE CARLO ; JAMES B. ANDERSON ; 2. inhabitants regulate 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 strength floor ; AKIRA NAKAYAMA AND TETSUYA TAKETSUGU ; four. contemporary ends up in the precise remedy OF FERMIONS AT 0 AND FINITE TEMPERATURE ; NORM M. TUBMAN, JONATHAN L. DUBOIS, AND BERNI J. ALDER ; II. trade NODES AND SIMULATED ELECTRON DISTRIBUTION ; five. QUANTUM MONTE CARLO dealing with THE HARTREE-FOCK SYMMETRY trouble: THE CASE OF HYDROGEN jewelry ; 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 features ; SHUMING HU, KEVIN RASCH, AND LUBOS MITAS ; III. huge AND EXPERIMENTALLY demanding structures ; eight. A QUANTUM MONTE CARLO examine OF the floor kingdom CHROMIUM DIMER ; KENTA HONGO AND RYO MAEZONO ; nine. A BENCHMARK QUANTUM MONTE CARLO research OF MOLECULAR CRYSTAL POLYMORPHISM: A demanding CASE FOR DENSITY-FUNCTIONAL conception ; 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 research 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 course essential WITH A FOURTH-ORDER PROPAGATOR ; SHINICHI MIURA ; 15. AB INITIO direction crucial 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 strategy ; D. YU. ZUBAREV AND W. A. LESTER, JR. ; V. previous 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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It is noted that the similarity of the target and auxiliary potentials is of course a key factor which determines the efficiency of the method. One needs to find a compromise between accuracy of an auxiliary potential and computational cost for evaluating energy gradients. One of the notable advantages of the present method is again that it does not require energy gradients calculations for target (high-level) ab initio potentials. Ab initio simulations have the strength in which one can have direct access to the electronic property of molecules.

Ch004 Motivated by these observations we have recently explored the possibility of improving the efficiency of PIMC simulations applied to Fermi systems by using importance sampling to limit the time spent evaluating nearly degenerate permutation classes. The approach is relatively straightforward. Starting with the recently developed continuous-space worm algorithm (24, 25) to efficiently sample permutation space, we employ standard importance sampling techniques to modify the probability of moves that change the permutation sector.

1995, 67, 279–355. McMillan, W. L. Phys. Rev. 1965, 138, A442. Kalos, M. ; Verlet, L. Phys. Rev. A 1974, 9, 2178. ; Anderson, J. B. J. Chem. Phys. 1981, 74, 6307–6311. Davis, D. H. Lawrence Radiation Laboratory Report No. UCRL-6707, 1961. Booth, T. ; Gubernatis, J. E. Phys. Rev. E. 2009, 80, 046704. Buonaura, M. ; Sorella, S. Phys. Rev. B 1998, 57, 11446–11456. ; Khelif, A. Phys. Rev. E 2000, 61, 4566. Ceperley, D. M. J. Comput. Phys. 1983, 51, 404–422. Umrigar, C. ; Nightingale, M. ; Runge, K.

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Advances in Quantum Monte Carlo by Shigenori Tanaka, Stuart M. Rothstein, and William A. Lester, Jr. (Eds.)


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