Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets
arXiv:1609.07168 · doi:10.1021/acs.jctc.6b00271
Abstract
We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, the electronic structure and the atomic forces are self-consistently determined within the same theoretical scheme based on a nonlocal density functional accounting for van der Waals interactions. The overall properties of liquid water achieved within the two frameworks are in excellent agreement with each other. Thus, our study supports that implementations with plane-wave or atomic-orbital basis sets yield equivalent results and can be used indiscriminately in study of liquid water or aqueous solutions.
References in corpus (8)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Nonlocal van der Waals density functional: The simpler the better
- Van der Waals bonding in layered compounds from advanced first-principles calculations
- Nuclear quantum effects in water
- The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water
- Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions
- A van der Waals density functional for solids
- Ab-initio molecular dynamics simulation of liquid water by Quantum Monte Carlo