191 citations · 1.1k across the 12 of their papers we have counts for
12 papers
Workhorse minimally-empirical dispersion-corrected density functional, with tests for weakly-bound systems: rSCAN+rVV10
Jinliang Ning, Manish Kothakonda, James W. Furness +5
SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types…
r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications
Sebastian Ehlert, Uwe Huniar, Jinliang Ning +5
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 0…
Interactions between Large Molecules: Puzzle for Reference Quantum-Mechanical Methods
Yasmine S. Al-Hamdani, Péter R. Nagy, Dennis Barton +3
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and co…
Free-energy landscape of polymer-crystal polymorphism
Chan Liu, Jan Gerit Brandenburg, Omar Valsson +2
Polymorphism rationalizes how processing can control the final structure of a material. The rugged free-energy landscape and exceedingly slow kinetics in the solid state have so fa…
Extracting ice phases from liquid water: why a machine-learning water model generalizes so well
Bartomeu Monserrat, Jan Gerit Brandenburg, Edgar A. Engel +1
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that…
Interaction between water and carbon nanostructures: How good are current density functional approximations?
Jan Gerit Brandenburg, Andrea Zen, Dario Alfè +1
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp-bonded carbon…
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…
On the physisorption of water on graphene: Sub-chemical accuracy from many-body electronic structure methods
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner +6
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption…
Fast and accurate quantum Monte Carlo for molecular crystals
Andrea Zen, Jan Gerit Brandenburg, Jiří Klimeš +3
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
Evidence for Stable Square Ice from Quantum Monte Carlo
Ji Chen, Andrea Zen, Jan Gerit Brandenburg +2
Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) `square ice' phase. However, the interpretation of the experiments has b…
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
J. G. Brandenburg, J. E. Bates, A. Ruzsinszky +2
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys…