Related papers: Effective pseudopotential for energy density funct…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…
We propose a new scheme for constructing an effective-field-theory-based interaction to be used in the energy-density-functional (EDF) theory with specific assumptions for defining a power counting. This procedure is developed through the…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We present the theoretical analysis of the steady state currents and density distributions of particles moving with Langevin dynamics, under the effects of an external potential displaced at constant rate. The Dynamic Density Functional…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…
Recent results of the Fayans energy density functional (EDF) for spherical nuclei are reviewed. A comparison is made with predictions of several Skyrme EDFs. The charge radii and characteristics of the first 2^+ excitations in semi-magic…
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
This paper deals with the relativistic, quantized electromagnetic and Dirac field equations in the arena of discrete phase space and continuous time. The mathematical formulation involves partial difference equations. In the consequent…
The effective-surface approximation is extended taking into account derivatives of the symmetry-energy density per particle with respect to the mean particle density. The isoscalar and isovector particle densities in this extended…
The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…
We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…
The energy- and density-dependent single-particle potential for nucleons is constructed in a medium of infinite isospin-symmetric nuclear matter starting from realistic nuclear interactions derived within the framework of chiral effective…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Configuration mixing calculations performed in terms of the Skyrme/Gogny Energy Density Functional (EDF) rely on extending the Single-Reference energy functional into non-diagonal EDF kernels. The standard way to do so, based on an analogy…
As a contribution to the study of Hartree-Fock theory we prove rigorously that the Hartree-Fock approximation to the ground state of the d-dimensional Hubbard model leads to saturated ferromagnetism when the particle density (more…
In the present study we generalize the self-consistent Hartree-Fock-Bogoliubov (HFB) theory formulated in the coordinate space to the case which incorporates an arbitrary mixing between protons and neutrons in the particle-hole (p-h) and…