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20132026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations · 4.6k across the 32 of their papers we have counts for

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Showing 2015Show all

2 papers · 1 filter

cond-mat.mtrl-sci2015★ 1 cited

Van der Waals forces from first principles for periodic systems: Application to graphene-water interactions

Pouya Partovi-Azar, T. D. Kühne

We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory l…

physics.comp-ph2015★ 9 cited

Resonating Valence Bond Quantum Monte Carlo: Application to the ozone molecule

Sam Azadi, Ranber Singh, Thomas D. Kühne

We study the potential energy surface of the ozone molecule by means of Quantum Monte Carlo simulations based on the resonating valence bond concept. The trial wave function consis…