13 citations · 15 across the 6 of their papers we have counts for
3 papers · 1 filter
Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
Kousuke Nakano, Stefano Battaglia, Jürg Hutter
Ab initio quantum Monte Carlo (QMC) methods are state-of-the-art electronic structure calculations based on highly parallelizable stochastic frameworks for accurate solutions of th…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Benchmarking semi-empirical quantum chemical methods on liquid water
Xin Wu, Hossam Elgabarty, Vahideh Alizadeh +6
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water…