Advances in quantum Monte Carlo

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書誌事項

Advances in quantum Monte Carlo

Shigenori Tanaka, Stuart M. Rothstein, William A. Lester, Jr., editor[s] ; sponsored by the ACS Division of Physical Chemistry

（ACS symposium series, 1094）

American Chemical Society , Distributed in print by Oxford University Press, c2012

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注記

Includes bibliographical references and indexes

内容説明・目次

内容説明

The chapters in this monograph are contributions from the Advances in Quantum Monte Carlo symposium held at Pacifichem 2010, International Chemical Congress of Pacific Basin Societies. The symposium was dedicated to celebrate the career of James B. Anderson, a notable researcher in the field. Quantum Monte Carlo provides an ab initio solution to the Schroedinger equation by performing a random walk through configuration space in imaginary time. Benchmark calculations suggest that its most commonly-used variant, "fixed-node" diffusion Monte Carlo, estimates energies with an accuracy comparable to that of high-level coupled-cluster calculations. These two methods, each having advantages and disadvantages, are complementary "gold-standards" of quantum chemistry. There are challenges facing researchers in the field, several of which are addressed in the chapters in this monograph. These include improving the accuracy and precision of quantum Monte Carlo calculations; understanding the exchange nodes and utilizing the simulated electron distribution; extending the method to large and/or experimentally-challenging systems; and developing hybrid molecular mechanics/dynamics and Monte Carlo algorithms.

目次

  • Preface
  • I. Accuracy and Precision of Quantum Monte Carlo Calculations
  • 1. Correlated Sampling for Energy Differences in Diffusion Quantum Monte Carlo
  • James B. Anderson
  • 2. Population Control Bias with Applications to Parallel Diffusion Monte Carlo
  • Jaron T. Krogel and David M. Ceperley
  • 3. Enhancement of Sampling Efficiency in ab Initio Monte Carlo Simulations Using an Auxiliary Potential Energy Surface
  • Akira Nakayama and Tetsuya Taketsugu
  • 4. Recent Results in the Exact Treatment of Fermions at Zero and Finite Temperature
  • 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
  • Peter Reinhardt, Julien Toulouse, Roland Assaraf, C. J. Umrigar, and Philip E. Hoggan
  • 6. Single Electron Densities from Quantum Monte Carlo Simulations
  • Arne Luchow and Rene Petz
  • 7. Many-Body Nodal Hypersurface and Domain Averages for Correlated Wave Functions
  • 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
  • Kenta Hongo and Ryo Maezono
  • 9. A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory
  • Mark A. Watson, Kenta Hongo, Toshiaki Iitaka, and Alan Aspuru-Guzik
  • 10. Quantum Monte Carlo in Presence of Spin-Orbit Interaction
  • A. Ambrosetti, F. Pederiva, E. Lipparini, and L. Mitas
  • 11. High-Energy Electron Scattering from Selected Diatomics Using Monte Carlo Methods
  • S. A. Alexander, Sumita Datta, and R. L. Coldwell
  • 12. Studying Properties of Floppy Molecules Using Diffusion Monte Carlo
  • Anne B. McCoy, Charlotte E. Hinkle, and Andrew S. Petit
  • 13. Quantum Monte Carlo Study 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 Path Integral with a Fourth-Order Propagator
  • Shinichi Miura
  • 15. Ab Initio Path Integral Molecular Dynamics and Monte Carlo Simulations for Water Trimer and Oligopeptide
  • 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
  • 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
  • James B. Anderson
  • Editors' Biographies
  • Indexes
  • Author Index
  • Subject Index

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