Download Advances in Quantum Monte Carlo by Shigenori Tanaka, Stuart M. Rothstein, and William A. PDF

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 power modifications IN DIFFUSION QUANTUM MONTE CARLO ; JAMES B. ANDERSON ; 2. inhabitants keep an eye on 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 strength strength 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. alternate NODES AND SIMULATED ELECTRON DISTRIBUTION ; five. QUANTUM MONTE CARLO dealing with THE HARTREE-FOCK SYMMETRY quandary: 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 platforms ; eight. A QUANTUM MONTE CARLO research OF the floor kingdom CHROMIUM DIMER ; KENTA HONGO AND RYO MAEZONO ; nine. A BENCHMARK QUANTUM MONTE CARLO examine OF MOLECULAR CRYSTAL POLYMORPHISM: A hard CASE FOR DENSITY-FUNCTIONAL concept ; 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 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 course crucial 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 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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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. J. J. Chem. Phys. 1993, 99, 2865–2890. Drummond, N. ; Needs, R. ; Foulkes, W. M. C. Phys. Rev. B 2008, 78, 125106. Hetherington, J. H. Phys. Rev. A 1984, 30, 2713. Warren, G. ; Hinde, R. J. Phys. Rev. E 2006, 73, 056706. Nemec, N. Phys. Rev. B 2010, 81, 035119.

Our results for the temperature dependence of the energy are in very good agreement with experiment. In contrast, it can be seen that the restricted path approach (19) suffers from a comparatively large systematic error. Also of note is that we are able to obtain results well below the Fermi temperature of 3He despite the fact that, in principle, exact treatment of the partition function requires sampling of 66! ~ 1092 permutations and ~6000 equivalent permutation groups. ; ACS Symposium Series; American Chemical Society: Washington, DC, 2012.

In this work, we use polynomials up to the second order of each component of Z as the basis functions. The weight function of the form is employed throughout this study. Path Integral Monte Carlo Method The imaginary time path integral formulation of quantum statistics provides a conceptual and computationally practical route for studying the quantum nature of systems at thermal equilibrium (15). Based on Feynman’s notion that a quantum system can be mapped onto a classical model of interacting “polymers” with path integrals, the path integral Monte Carlo method has proven to be extremely useful for studying finite temperature properties of many-particle systems.

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