Related papers: Calculating dispersion interactions using maximall…

We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…

A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…

DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…

We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained…

Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces whereas, the role of exchange has received far less attention. Here, by exploiting the subtle…

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…

Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…

The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at…

We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…

Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…

Van der Waals interactions between two neutral but polarizable systems at a separation $R$ much larger than the typical size of the systems are at the core of a broad sweep of contemporary problems in settings ranging from atomic, molecular…

We propose a general method of constructing Wannier functions in disordered systems directly out of energy eigenstates. This method consists of two successive operations: (i) a phase transformation setting the proper localization center;…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent…