Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments
There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
The GW approximation: content, successes and limitations
L Reining - Wiley Interdisciplinary Reviews: Computational …, 2018 - Wiley Online Library
Many observables such as the density, total energy, or electric current, can be expressed
explicitly in terms of the one‐body Green's function, which describes electron addition or …
explicitly in terms of the one‐body Green's function, which describes electron addition or …
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …
modeling of molecules and solids. We present here a particularly efficient common …
Random-phase approximation and its applications in computational chemistry and materials science
The random-phase approximation (RPA) as an approach for computing the electronic
correlation energy is reviewed. After a brief account of its basic concept and historical …
correlation energy is reviewed. After a brief account of its basic concept and historical …
Theory and practice of modeling van der Waals interactions in electronic-structure calculations
The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …
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 …
Coupled cluster theory in materials science
The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …
Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
The random phase approximation (RPA) to the correlation energy is among the most
promising methods to obtain accurate correlation energy differences from diagrammatic …
promising methods to obtain accurate correlation energy differences from diagrammatic …
: Quasiparticle self-consistent with ladder diagrams in
We present an extension of the quasiparticle self-consistent GW approximation (QS GW)[T.
Kotani, Phys. Rev. B 76, 165106 (2007) 10.1103/PhysRevB. 76.165106] to include vertex …
Kotani, Phys. Rev. B 76, 165106 (2007) 10.1103/PhysRevB. 76.165106] to include vertex …
Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond
Conspectus Molecular crystals are ubiquitous in many areas of science and engineering,
including biology and medicine. Until recently, our ability to understand and predict their …
including biology and medicine. Until recently, our ability to understand and predict their …