Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations
Author:
Affiliation:
1. CCSE, Japan Atomic Energy Agency (JAEA), 178-4-4, Wakashiba, Kashiwa, Chiba 277-0871, Japan
2. Mizuho Information and Research Institute, Inc., 2-3, Kandanishiki-cho, Chiyoda-ku, Tokyo 101-8443, Japan
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5000091
Reference81 articles.
1. Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges
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4. Car–Parrinello molecular dynamics simulation of liquid water: New results
5. Towards an assessment of the accuracy of density functional theory for first principles simulations of water
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