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Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
We extend the capabilities of correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem by implementing the analytical atomic forces within the random phase approximation (RPA), in the context of plane…
We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). This density-functional…
We present the exact adiabatic theory for the dynamics of the inhomogeneous density distribution of a classical fluid. Erroneous particle number fluctuations of dynamical density functional theory are absent, both for canonical and grand…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
In this paper we study up to which extent we can apply adiabatic control strategies to a quantum control model obtained by rotating wave approximation. In particular, we show that, under suitable assumptions on the asymptotic regime between…
For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
We obtain the exact Kohn-Sham potentials $V_{\mathrm{KS}}$ of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-dependent electron density and current density obtained from…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
An analytic expansion of the exact one-electron momentum density of the Hooke's atom is derived for the case k = 1/4. Electron correlation is shown to have opposite effects on the momentum density, compared with the Moshinsky's atom, but is…
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when applied to more than two atoms, these methods are still…
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…