Related papers: A Harris-type van der Waals density functional sch…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…

Hybrid functionals' non-local exchange-correlation potential contains a derivative discontinuity that improves on standard semi-local density functional theory (DFT) band gaps. Moreover, by careful parameterization, hybrid functionals can…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…

Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…

Hydrodynamic density functional theory (DFT) is applied to analyse dynamic contact angles of droplets in order to assess its predictive capability regarding wetting phenomena at the microscopic scale and to evaluate its feasibility for…

Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…

Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…

We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem,…

Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…

Building upon our previously developed time-dependent Hartree-Fock (TDHF)@$v_W$ method, based on many-body perturbation theory and specifically the Bethe-Salpeter Equation (BSE), we introduce a parameterization scheme for the attenuated…

Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…

We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…

We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…

The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] can be interpreted in terms of a coupling of…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

While the theory of diffusion of a single Brownian particle in confined geometries is well-established by now, we discuss here the theoretical framework necessary to generalize the theory of diffusion to dense suspensions of strongly…