382 citations · 1.7k across the 40 of their papers we have counts for
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cond-mat.mtrl-sci2015★ 73 cited
Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: using density functional theory to accelerate wavefunction methods
Venkat Kapil, Joost VandeVondele, Michele Ceriotti
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei a…
physics.comp-ph2015
Sampling Free Energy Surfaces as Slices by Combining Umbrella Sampling and Metadynamics
Shalini Awasthi, Venkat Kapil, Nisanth N. Nair
Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying…