Related papers: On a Solution of the Self-Interaction Problem in K…
Approximations to the many-fermion free energy density functional that include the Thomas-Fermi (TF) form for the non-interacting part lead to singular densities for singular external potentials (e.g. attractive Coulomb). This limitation of…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
The nucleus-nucleus interaction potentials in heavy-ion fusion reactions are extracted from the microscopic time-dependent Hartree-Fock theory for mass symmetric reactions $^{16}$O${}+^{16}$O, $^{40}$Ca${}+^{40}$Ca, $^{48}$Ca${}+^{48}$Ca…
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…
We present a unified framework for studying Coulomb interactions in arbitrary environments using macroscopic quantum electrodynamics on the basis of the electromagnetic Green's function. Our theory can be used to derive the Coulomb…
We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of $N$ electrons subjected to mutual Coulomb repulsion and an external…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
This work presents exchange potentials for specific orbitals calculated by inverting Hartree-Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies upon the substitution of…
Conditional-probability density functional theory (CP-DFT) is a formally exact method for finding correlation energies from Kohn-Sham DFT without evaluating an explicit energy functional. We present details on how to generate accurate…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
The Coulomb interaction between the two protons is included in the calculation of proton-deuteron elastic scattering, radiative proton-deuteron capture and two-body electromagnetic disintegration of ${}^3\mathrm{He}$. The hadron dynamics is…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…