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Variational and diffusion quantum Monte Carlo calculations with the CASINO code
R J Needs1, M D Towler2, N D Drummond3
1TCM Group, Cavendish Laboratory, University of Cambridge, 19 J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
The Journal of Chemical Physics
|April 24, 2020
Summary
This study overviews variational and diffusion quantum Monte Carlo methods in the CASINO program, detailing recent advancements in algorithms, software, and applications.
Area of Science:
- Computational Physics
- Quantum Chemistry
Background:
- Quantum Monte Carlo (QMC) methods are powerful tools for studying many-body quantum systems.
- The CASINO program is a widely used implementation of QMC methods.
Purpose of the Study:
- To provide an overview of variational and diffusion quantum Monte Carlo methods.
- To highlight recent developments in QMC algorithms and software within the last decade.
- To discuss the strengths and weaknesses of these methods and their applications.
Main Methods:
- Focus on variational and diffusion quantum Monte Carlo algorithms.
- Description of state-of-the-art QMC software implementations.
- Review of recent applications in various scientific domains.
Main Results:
- Detailed account of advancements in QMC methodologies.
- Comparative analysis of different QMC algorithms and software.
- Illustrative examples of successful QMC applications.
Conclusions:
- QMC methods, particularly as implemented in CASINO, continue to evolve with significant algorithmic and software improvements.
- These methods offer robust capabilities for tackling complex quantum mechanical problems.
- Recent applications demonstrate the broad utility and effectiveness of QMC in scientific research.
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