Recent Progress in Quantum Monte Carlo

Shigenori Tanaka (Redaktør) ; Pierre-Nicholas Roy (Redaktør) ; Lubos Mitas (Redaktør)

The chapters in this monograph present topics ranging from recent algorithmic developments to demanding applications that showcase the power of current quantum Monte Carlo methodologies. New challenges including the treatment of spin, non-adiabatic effects, non-bonded interactions, and entanglement estimation are also presented along with a perspective on the state of the field. Les mer
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Om boka

The chapters in this monograph present topics ranging from recent algorithmic developments to demanding applications that showcase the power of current quantum Monte Carlo methodologies. New challenges including the treatment of spin, non-adiabatic effects, non-bonded interactions, and entanglement estimation are also presented along with a perspective on the state of the field. Quantum Monte Carlo methods have proved to be very successful in calculations of
many-body quantum systems. The number of applications, as well as a variety of algorithms, is growing despite the fact that the fermion sign problem imposes a significant and fundamental challenge on the efficiency of stochastic approaches in general. Quantum Monte Carlo methods allow for the solution of the
many-body problem with advantageous scaling properties compared to variational basis set approaches. Both fermionic and bosonic systems can be tackled in order to obtain ground state properties or ensemble averages in the context of statistical mechanics.

Fakta

Innholdsfortegnelse

Preface
1. Fixed-Node and Fixed-Phase Approximations and Their Relationship to Variable Spins in Quantum Monte Carlo
2. Using CIPSI Nodes in Diffusion Monte Carlo
3. Interpolated Wave Functions for Nonadiabatic Simulations with the Fixed-Node Quantum Monte Carlo Method
4. The Effect of Molecular Vibrations on the Binding of a Positron to Polyatomic Molecules
5. Quantum Monte Carlo Investigation of Two Catalytic Reaction Paths for Hydrogen Synthesis on Pt(111)
6. Quantum Monte Carlo Calculations on the Anomeric Effect
7. Diffusion Monte Carlo Study of the Parallel Displaced Form of the Benzene Dimer
8. Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction
9. Practical Diffusion Monte Carlo Simulations for Large Noncovalent Systems
10. Estimating Ground State Entanglement Entropy Using Path Integral Molecular Dynamics
11. Advances in Quantum Monte Carlo - Past, Present, and Reflections on Its Future
Editors' Biographies
Indexes

Om forfatteren

Shigenori Tanaka received his Bachelor of Science in physics from University of Tokyo in 1982 and his Ph.D. in physics from University of Tokyo in 1986. After a becoming a Young Research Fellow of the Japan Society for the Promotion of Science and serving two years as a Research Associate at University of Tokyo, he joined Toshiba Research and Development Center in 1989. As a Visiting Associate, Tanaka also did research at California Institute of Technology from
1995-1996. Since 2004, he has been a Professor at Kobe University.

Pierre-Nicholas Roy received his Bachelor of Science in chemistry from McGill University in 1990 and his Ph.D. in chemistry from the Universite de Montreal in 1997. He spent one year as a Research Associate at the University of Chicago and then was a postdoctoral fellow at the Henry Eyring Centre for Theoretical Chemistry of the University of Utah. He joined the faculty of the Department of Chemistry at the University of Alberta in 1999 as an Assistant Professor. There he began work
on Path Integral Monte Carlo (PIMC) simulations of doped helium clusters and was promoted to Associate Professor in 2005. He joined the Department of Chemistry of the University of Waterloo as a Professor in 2008, where he used PIMC to predict the superfluid properties of doped hydrogen clusters in
collaboration with experimental groups. He has held the distinction of being a Tier 1 Canada Research Chair in Quantum Molecular Dynamics since 2016.

Lubos Mitas obtained his Ph.D. at the Institute of Physics of Slovak Academy of Sciences, Bratislava, Slovakia, in 1989. He spent his postdoctoral years in the group of D. M. Ceperley and R. M. Martin at the University of Illinois in Urbana-Champaign. He was awarded several Fellowships during his career such as from ICTP (Trieste, Italy, 1988), NSERC (Ottawa, Canada, 1992), and NSF (US,1992). Presently, he is a Professor in the Department of Physics at North Carolina State University in
Raleigh.