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Recent Advances in Computational Chemistry - Vol. 2
RECENT ADVANCES IN QUANTUM MONTE CARLO METHODS
edited by William A Lester Jr. (University of California, Berkeley)
The quantum Monte Carlo (QMC) method is gaining interest as a complement to basis set ab initio methods in cases where high accuracy computation of atomic and molecular properties is desired. This volume focuses on recent advances in this area. QMC as used here refers to methods that directly solve the Schrödinger equation, for example, diffusion and Green's function Monte Carlo, as well as variational Monte Carlo. The latter is an approach to computing atomic and molecular properties by the Monte Carlo method that has fundamental similarities to basis set methods with the exception that the limitation to one-particle basis functions to facilitate integral evaluation is avoided. This feature makes possible the consideration of many-body wave functions containing explicitly interparticle distances — a capability common to all variants of QMC.
Contents:
- Analytical Wavefunctions form Quantum Monte Carlo
Simulations (D Bressannini et al.)
- Quantum Monte Carlo: Direct Determination of the Difference Between True and Trial Wavefunctions (J B Anderson et al.)
- Quantum Monte Carlo Calculations with Multi-Reference Trial Wave Functions (H-J Flad et al.)
- Quantum Monte Carlo Calculation of Atoms and Molecules (K Iguchi)
- Positrons: A Challenge and Opportunity for QMC (D M Schrader)
- All- Electron Monte Carlo Calculations of Heavy Atom Systems (S M Rothstein)
- and other papers
Readership: Chemists and physicists.
| 244pp |
Pub. date: May 1997 |
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