Related papers: A discontinuous functional for linear response tim…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…
We propose a simple dynamic exchange-correlation kernel of the uniform electron gas. We model the reduction of the electron-electron interaction due to short-range exchange-correlation effects by introducing a frequency-dependent…
Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We present exact results for the dynamical structure function, i.e.~the density-density correlations for the 1/r^2 system of interacting particles at three special values of the coupling constant. The results are interpreted in terms of…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
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 demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient…
We introduce 'single-particle-exact density functional theory' (1pEx-DFT), a novel density functional approach that represents all single-particle contributions to the energy with exact functionals. Here, we parameterize interaction energy…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
We describe and apply a version of the finite amplitude method for obtaining the charge-changing nuclear response in the quasiparticle random phase approximation. The method is suitable for calculating strength functions and beta-decay…
The electric field of a uniformly accelerated charge shows a plane of discontinuity, where the field extending only on one side of the plane, terminates abruptly on the plane with a finite value. This indicates a non-zero divergence of the…