Diffusion Monte Carlo with fictitious masses finds holes in potential energy surfaces
Author:
Affiliation:
1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA, USA
2. Department of Chemistry & Biochemistry, University of Maryland, College Park, MD, USA
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2021.1976426
Reference20 articles.
1. The calculated infrared spectrum of Cl−H2O using a new full dimensionalab initiopotential surface and dipole moment surface
2. A bond-order LiFH potential energy surface for 3D quantum-mechanical calculations
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4. Permutationally invariant potential energy surfaces in high dimensionality
5. Permutationally Invariant Potential Energy Surfaces
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