Related papers: Interpretation of van der Waals density functional…
A systematic study of the leading isotropic van der Waals coefficients for the alkali-metal atom + molecule and molecule + molecule systems is presented. Dipole moments and static and dynamic dipole polarizabilities are calculated employing…
Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp$^{2}$-bonded carbon is of overwhelming interest. However, these systems are…
Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response theory, while optical nonlinearities are rarely considered…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic sites in a molecule has now become possible. Double core hole (DCH) X-ray emission is a new…
We extend the quasilocal formalism of Brown and York to include electromagnetic and dilaton fields and also allow for spatial boundaries that are not orthogonal to the foliation of the spacetime. The extension allows us to study the…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
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…
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…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
We discuss the adiabatic self-trapping of small polarons within the density functional theory (DFT). In particular, we carried out plane-wave pseudo-potential calculations of the triplet exciton in NaCl and found no energy minimum…
Using a reverse-engineering method we construct a meta-generalized gradient approximation (meta-GGA) angle-averaged exchange-correlation hole model which has a general applicability. It satisfies known exact hole constraints and can exactly…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…