463 citations · 2.3k across the 58 of their papers we have counts for
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physics.chem-ph2015★ 47 cited
Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
Chris John, Thomas Spura, Scott Habershon +1
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei i…
physics.chem-ph2015★ 86 cited
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
Jan Kessler, Hossam Elgabarty, Thomas Spura +4
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conj…
physics.comp-ph2015★ 8 cited
On Fermionic Shadow Wave Functions for strongly-correlated multi-reference systems based on a single Slater determinant
F. Calcavecchia, T. D. Kühne
We demonstrate that extending the Shadow Wave Function to fermionic systems facilitates to accurately calculate strongly-correlated multi-reference systems such as the stretched H2…