[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
1D metal oxide semiconductor materials for chemiresistive gas sensors: a review
While numerous types of gas sensors have been developed for various industries and
applications such as the automotive industry, environmental monitoring, and personal …
applications such as the automotive industry, environmental monitoring, and personal …
Machine learning potentials for extended systems: a perspective
In the past two and a half decades machine learning potentials have evolved from a special
purpose solution to a broadly applicable tool for large-scale atomistic simulations. By …
purpose solution to a broadly applicable tool for large-scale atomistic simulations. By …
Many-body methods for surface chemistry come of age: Achieving consensus with experiments
The adsorption energy of a molecule onto the surface of a material underpins a wide array of
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key …
Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations
Recent advances in machine-learning interatomic potentials have enabled the efficient
modeling of complex atomistic systems with an accuracy that is comparable to that of …
modeling of complex atomistic systems with an accuracy that is comparable to that of …
Electrocatalytic activity of various hexagonal ferrites in OER process
DA Vinnik, VV Kokovkin, VV Volchek… - Materials Chemistry and …, 2021 - Elsevier
Two series of the ferrite-based materials have been synthesized for an oxygen evolution
reaction (OER) activity screening. Series 1 includes different types of the ferrites: S-type …
reaction (OER) activity screening. Series 1 includes different types of the ferrites: S-type …
Green's function formulation of quantum defect embedding theory
We present a Green's function formulation of the quantum defect embedding theory (QDET)
where a double counting scheme is rigorously derived within the G 0 W 0 approximation. We …
where a double counting scheme is rigorously derived within the G 0 W 0 approximation. We …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
GJ Kroes - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
PR Nagy - Chemical Science, 2024 - pubs.rsc.org
In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …