Related papers: Van der Waals interactions in DFT made easy by Wan…

Intermolecular van der Waals interactions are central to chemical and physical phenomena ranging from biomolecule binding to soft-matter phase transitions. However, there are currently very limited approaches to manipulate van der Waals…

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…

Machine-learned interatomic potentials (MLIPs) based on message passing neural networks hold promise to enable large-scale atomistic simulations of complex materials with ab initio accuracy. A number of MLIPs trained on energies and forces…

We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…

A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…

We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…

A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004)] for efficient first-principle accounts of structure and cohesion in…

The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He${}^{\ast}$ and Na atoms near the metal, semiconductor or…

We obtained new nonrelativistic expression for the dynamical van der Waals atom -surface interaction energy of very convenient form for different applications. It is shown that classical result (Ferrell and Ritchie, 1980) holds only for a…

We consider the van der Waals interaction between two ground-state atoms embedded in adjacent semi-infinite magnetodielectric media, with emphasis on medium effects on it. We demonstrate that, in this case, at small atom-atom distances the…

Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…

van der Waals (vdW) interaction plays a fundamental role in the surface-molecules related phenomena. Tuning of the correlated charge fluctuation in the vdW complex is a plausible way to modulate the molecules interaction at the atomic…

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…

Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…

Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…

The Lifshitz theory of the van der Waals force is extended for the case of an atom (molecule) interacting with a plane surface of an uniaxial crystal or with a long solid cylinder or cylindrical shell made of isotropic material or uniaxial…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…