相关论文: Developments for Reference--State One--Particle De…
We investigate when Taylor expansions can be used to prove the Runge-Gross Theorem, which is at the foundation of Time-Dependent Density Functional Theory (TDDFT). We start with a general analysis of the conditions for the Runge-Gross…
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
Lieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search theory. The Hohenberg-Kohn and Lieb variation principles are…
The swift progression of machine learning (ML) has not gone unnoticed in the realm of statistical mechanics. ML techniques have attracted attention by the classical density-functional theory (DFT) community, as they enable discovery of…
On the way of a microscopic derivation of covariant density functionals, the first complete solution of the relativistic Brueckner-Hartree-Fock (RBHF) equations is presented for symmetric nuclear matter. In most of the earlier…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
We prove that the local eigenvalue statistics of real symmetric Wigner-type matrices near the cusp points of the eigenvalue density are universal. Together with the companion paper [arXiv:1809.03971], which proves the same result for the…
A Kohn-Sham density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access…
The analysis of the terminating bands has been performed in the relativistic mean field framework. It was shown that nuclear magnetism provides an additional binding to the energies of the specific configuration and this additional binding…
We consider a set of density matrices. All of which are written in the same orbital basis, but the orbital basis size is less than the total Hilbert space size. We ask how each density matrix is related to each of the others by establishing…
Recently we proposed a particle-number-conserving theory for nuclear pairing [Jia, Phys. Rev. C 88, 044303 (2013)] through the generalized density matrix formalism. The relevant equations were solved for the case when each single-particle…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Motivated by cosmological Hartle-Hawking and microcanonical density matrix prescriptions for the quantum state of the Universe we develop Schwinger-Keldysh in-in formalism for generic nonequilibrium dynamical systems with the initial…
The spectroscopic quality of covariant density functional theory has been accessed by analyzing the accuracy and theoretical uncertainties in the description of spectroscopic observables. Such analysis is first presented for the energies of…
A non-relativisitic nuclear density functional theory is constructed, not as usual, from an effective density dependent nucleon-nucleon force but directly introducing in the functional results from microscopic nuclear and neutron matter…
The possible compatibility of density matrices for single-party subsystems is described by linear constraints on their respective spectra. Whenever some of those quantum marginal constraints are saturated, the total quantum state has a…
We exhibit some arguments in favour of an H-theorem for a generalization of the Boltzmann equation including non-conservative interactions and a linear Fokker-Planck-like thermostatting term. Such a non-linear equation describing the…