First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
Fault-tolerant quantum simulation of materials using Bloch orbitals
The simulation of chemistry is among the most promising applications of quantum
computing. However, most prior work exploring algorithms for block encoding, time evolving …
computing. However, most prior work exploring algorithms for block encoding, time evolving …
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 …
Correlation-consistent Gaussian basis sets for solids made simple
The rapidly growing interest in simulating condensed-phase materials using quantum
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …
Toward GW Calculations on Thousands of Atoms
The GW approximation of many-body perturbation theory is an accurate method for
computing electron addition and removal energies of molecules and solids. In a canonical …
computing electron addition and removal energies of molecules and solids. In a canonical …
Machine learning accelerates quantum mechanics predictions of molecular crystals
Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
Understanding non-covalent interactions in larger molecular complexes from first principles
Non-covalent interactions pervade all matter and play a fundamental role in layered
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
materials, biological systems, and large molecular complexes. Despite this, our accumulated …
Redox potentials and acidity constants from density functional theory based molecular dynamics
Conspectus All-atom methods treat solute and solvent at the same level of electronic
structure theory and statistical mechanics. All-atom computation of acidity constants (p K a) …
structure theory and statistical mechanics. All-atom computation of acidity constants (p K a) …