Advances in quantum Monte Carlo / ed. by S.Tanaka, S.M.Rothstein, W.A.Lester Jr. - Washington: American Chemical Society, 2012. - ix, 230 p.: ill. - (ACS symposium series; 1094). - Incl. bibl. ref. - Ind.: p.225-230. - ISBN 978-0-8412-2750-7  Место хранения:   038 | Институт химии и химической технологии CO РАН | Красноярск

Оглавление / Contents

Preface ........................................................ ix I. Accuracy and Precision of Quantum Monte Carlo Calculations 1 Correlated Sampling for Energy Differences in Diffusion Quantum Monte Carlo .......................................... 3 James B. Anderson 2 Population Control Bias with Applications to Parallel Diffusion Monte Carlo ....................................... 13 Jaron T. Krogel and David M. Ceperley 3 Enhancement of Sampling Efficiency in ab Initio Monte Carlo-Simulations Using an Auxiliary Potential Energy Surface ..................................................... 27 Akira Nakayama and Tetsuya Taketsugu 4 Recent Results in the Exact Treatment of Fermions at Zero and Finite Temperature ...................................... 41 Norm M. Tubman, Jonathan L. DuBois, and Berni J. Alder II. Exchange Nodes and Simulated Electron Distribution 5 Quantum Monte Carlo Facing the Hartree-Fock Symmetry Dilemma: The Case of Hydrogen Rings ......................... 53 Peter Reinhardt, Julien Toulouse, Roland Assaraf, C.J. Umrigar, and Philip E. Hoggan 6 Single Electron Densities from Quantum Monte Carlo Simulations ................................................. 65 Ame Lüchow and René Petz 7 Many-Body Nodal Hypersurface and Domain Averages for Correlated Wave Functions ................................... 77 Shuming Hu, Kevin Rasch, and Lubos Mitas III. Large and Experimentally Challenging Systems 8 A Quantum Monte Carlo Study of the Ground State Chromium Dimer ....................................................... 91 Kenta Hongo and Ryo Maezono 9 A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density- Functional Theory .......................................... 101 Mark A. Watson, Kenta Hongo, Toshiaki Iitaka, and Alan Aspuru-Guzik 10 Quantum Monte Carlo in Presence of Spin-Orbit Interaction .. 119 A. Ambrosetti, F. Pederiva, E. Lipparini, and L. Mitas 11 High-Energy Electron Scattering from Selected Diatomics Using Monte Carlo Methods .................................. 131 S.A. Alexander, Sumita Datta, and R.L. Coldwell 12 Studying Properties of Floppy Molecules Using Diffusion Monte Carlo ................................................ 145 Anne B. McCoy, Charlotte E. Hinkle, and Andrew S. Petit 13 Quantum Monte Carlo Study of the Binding of a Positron to Polar Molecules ............................................ 157 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 Path Integral with a Fourth-Order Propagator ................................................. 177 Shinichi Miura 15 Ab Initio Path Integral Molecular Dynamics and Monte Carlo Simulations for Water Trimer and Oligopeptide ........ 187 Takatoshi Fujita, Masa-Aki Kusa, Takayuki Fujiwara, Yuji Mochizuki, and Shigenori Tanaka 16 Beyond a Single Solvated Electron: Hybrid Quantum Monte Carlo and Molecular Mechanics Approach ..................... 201 D.Yu. Zubarev and W.A. Lester, Jr. V. Past and Future of Quantum Monte Carlo 17 Quantum Monte Carlo and Zdenek Herman's Enchanted Psiland .................................................... 209 James B. Anderson Editors' Biographies .......................................... 221 Indexes Author Index .................................................. 225 Subject Index ................................................. 227