Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …
biomolecules, molecular crystals, and many other systems. However, an accurate …
[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 …
Density functional theory: Its origins, rise to prominence, and future
RO Jones - Reviews of modern physics, 2015 - APS
In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …
formalism in chemistry and materials science has grown in an astonishing fashion. The …
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 …
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 …
Symmetry‐adapted perturbation theory of intermolecular forces
K Szalewicz - Wiley interdisciplinary reviews: computational …, 2012 - Wiley Online Library
Basic concepts and most recent developments of symmetry‐adapted perturbation theory
(SAPT) are described. In particular, the methods that combine SAPT with density‐functional …
(SAPT) are described. In particular, the methods that combine SAPT with density‐functional …
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 …
Double‐hybrid density functionals
Double‐hybrid density functionals (DHDFs) are reviewed in this study. In DHDFs parts of
conventional density functional theory (DFT) exchange and correlation are replaced by …
conventional density functional theory (DFT) exchange and correlation are replaced by …
Spin‐component‐scaled double hybrids: an extensive search for the best fifth‐rung functionals blending DFT and perturbation theory
Following up on an earlier preliminary communication (Kozuch and Martin, Phys. Chem.
Chem. Phys. 2011, 13, 20104), we report here in detail on an extensive search for the most …
Chem. Phys. 2011, 13, 20104), we report here in detail on an extensive search for the most …