ADV IN QUANTUM MONTE CARLO 1094 ACSSS C

Erscheinungsjahr 2020
ISBN: 978-0-8412-2750-7
Verlag: Oxford University Press

Buch, Englisch, Band 1094, 240 Seiten, Format (B × H): 156 mm x 234 mm, Gewicht: 518 g

Reihe: ACS Symposium Series

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.

Zielgruppe

Academics and professionals in related fields

Autoren/Hrsg.

Tanaka, Shigenori

Rothstein, Stuart M.

Lester, William A.

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Angewandte Physik Chemische Physik

Inhaltsverzeichnis

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 Lüchow and René 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 Alán 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

Über Autor(innen)

Shigenori Tanaka is a professor at Tanaka University. Stuart M. Rothstein is a professor at Brock University. William Lester is a professor at the University of California, Berkeley.