40 citations · 164 across the 11 of their papers we have counts for
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cond-mat.dis-nn2021★ 16 cited
Self-learning hybrid Monte Carlo method for isothermal-isobaric ensemble: Application to liquid silica
Keita Kobayashi, Yuki Nagai, Mitsuhiro Itakura +1
Self-learning hybrid Monte Carlo (SLHMC) is a first-principles simulation that allows for exact ensemble generation on potential energy surfaces based on density functional theory.…
physics.comp-ph2021
Mean Force Based Temperature Accelerated Sliced Sampling: Efficient Reconstruction of High Dimensional Free Energy Landscapes
Asit Pal, Subhendu Pal, Shivani Verma +2
Temperature Accelerated Sliced Sampling (TASS) is an efficient method to compute high dimensional free energy landscapes. The original TASS method employs the Weighted Histogram An…
physics.chem-ph2021★ 17 cited
Nuclear Quantum Effects on Autoionization of Water Isotopologues Studied by Ab Initio Path Integral Molecular Dynamics
Bo Thomsen, Motoyuki Shiga
In this study we investigate the nuclear quantum effects (NQEs) on the acidity constant (pKA) of liquid water isotopologues at the ambient condition by path integral molecular dyna…