954 citations · 2.7k across the 30 of their papers we have counts for
6 papers · 1 filter
Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons
Kousuke Nakano, Sandro Sorella, Dario Alfè +1
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs t…
Hydration of NH in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
Jianqing Guo, Liying Zhou, Andrea Zen +5
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH) is an exemplar system that has re…
TurboRVB: a many-body toolkit for {\it ab initio} electronic simulations by quantum Monte Carlo
Kousuke Nakano, Claudio Attaccalite, Matteo Barborini +9
TurboRVB is a computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well e…
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
Andrea Zen, Jan Gerit Brandenburg, Angelos Michaelides +1
Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational approach for investigating the electronic structure of molecules, solids, and surfaces with…
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonpl…
The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations
Sandro Sorella, Andrea Zen
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation…