Related papers: Relativistic short-range exchange energy functiona…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
The nonrelativistic energy of low lying rovibrational levels of HT, DT, and \T\ is determined to an absolute accuracy of $10^{-7}-10^{-8}$ cm$^{-1}$ using the variational method with the four-body nonadiabatic James-Coolidge functions. The…
We use the two-electron wavefunctions (geminals) and the simple screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)] to compute the pair-distribution function for a uniform electron gas. We find excellent…
A novel overlap histogramming method based on Dual-Topology Hamiltonian-Replica-Exchange simulation technique is presented to efficiently calculate relative free energy difference in rough energy landscape, in which multiple conformers…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
The recent progress in the studies of nuclear charge-exchange excitations with localized covariant density functional theory is briefly presented, by taking the fine structure of spin-dipole excitations in 16O as an example. It is shown…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…
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…
Hadronic transport approaches based on an effective solution of the relativistic Boltzmann equation are widely applied for the dynamical description of heavy ion reactions at low beam energies. At high densities, the assumption of binary…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…
The present contribution reports the first systematic finite-nucleus calculations performed using the Energy Density Functional method and a non-empirical pairing functional derived from low-momentum interactions. As a first step, the…
The frequency-dependent exchange-correlation potential, which appears in the usual Kohn-Sham formulation of a time-dependent linear response problem, is a strongly nonlocal functional of the density, so that a consistent local density…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…