Download e-book for iPad: Advances in Quantum Monte Carlo by Shigenori Tanaka, Stuart M. Rothstein, and William A.

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 adjustments IN DIFFUSION QUANTUM MONTE CARLO ; JAMES B. ANDERSON ; 2. inhabitants regulate BIAS WITH functions 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. fresh leads to 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 problem: 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 services ; SHUMING HU, KEVIN RASCH, AND LUBOS MITAS ; III. huge AND EXPERIMENTALLY difficult structures ; eight. A QUANTUM MONTE CARLO learn OF the floor country CHROMIUM DIMER ; KENTA HONGO AND RYO MAEZONO ; nine. A BENCHMARK QUANTUM MONTE CARLO learn OF MOLECULAR CRYSTAL POLYMORPHISM: A difficult 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 equipment ; S. A. ALEXANDER, SUMITA DATTA, AND R. L. COLDWELL ; 12. learning houses 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 indispensable WITH A FOURTH-ORDER PROPAGATOR ; SHINICHI MIURA ; 15. AB INITIO course vital 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. 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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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. Phys. Rev. B 1985, 31. 18. ; Kennedy, A. ; Pendleton, B. ; Roweth, D. Phys. Lett. B 1987, 195. 19. ; Heermann, D. ; Forrest, B. M. Phys. Rev. B 1992, 45. 20. ; Knowles, P. ; Manby, F. ; et al. 1; a package of ab initio programs.

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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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