Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …
such as water, which impacts their observed properties with widely varying magnitudes. This …
[HTML][HTML] Perspective: How good is DFT for water?
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
We describe state of the art methods for the calculation of electronic excitations in solids and
molecules, based on many body perturbation theory, and we discuss some applications of …
molecules, based on many body perturbation theory, and we discuss some applications of …
[HTML][HTML] The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
Two dimensional ice from first principles: Structures and phase transitions
Despite relevance to disparate areas such as cloud microphysics and tribology, major gaps
in the understanding of the structures and phase transitions of low-dimensional water ice …
in the understanding of the structures and phase transitions of low-dimensional water ice …
Machine-learning approach for one-and two-body corrections to density functional theory: Applications to molecular and condensed water
We show how machine learning techniques based on Bayesian inference can be used to
enhance the computer simulation of molecular materials, focusing here on water. We train …
enhance the computer simulation of molecular materials, focusing here on water. We train …
The structure of water at a Pt (111) electrode and the potential of zero charge studied from first principles
The structure of a liquid water layer on Pt (111) has been studied by ab initio molecular
dynamics simulations based on periodic density functional theory calculations. First the …
dynamics simulations based on periodic density functional theory calculations. First the …
Self-interaction error overbinds water clusters but cancels in structural energy differences
We gauge the importance of self-interaction errors in density functional approximations
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …
(DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self …
Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth
D Pan, L Spanu, B Harrison… - Proceedings of the …, 2013 - National Acad Sciences
Water is a major component of fluids in the Earth's mantle, where its properties are
substantially different from those at ambient conditions. At the pressures and temperatures of …
substantially different from those at ambient conditions. At the pressures and temperatures of …
A critical assessment of two-body and three-body interactions in water
The microscopic behavior of water under different conditions and in different environments
remains the subject of intense debate. A great number of the controversies arise due to the …
remains the subject of intense debate. A great number of the controversies arise due to the …