相关论文: Reference-State One-Particle Density-Matrix Theory
Free energy functionals of Ginzburg-Landau type lie at the heart of a broad class of continuum dynamical models, such as the Cahn-Hilliard and Swift-Hohenberg equations. Despite the wide use of such models, the assumptions embodied in the…
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…
We showcase the advantages of orbital-free density-potential functional theory (DPFT), a more flexible variant of Hohenberg-Kohn density functional theory. DPFT resolves the usual trouble with the gradient-expanded kinetic energy functional…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
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…
Our paper [Phys. Rev. A 93, 052512 (2016)], proposing a novel form of single determinant wave function that admits non-idempotent 1-electron density matrices, has recently received a Comment [Phys. Rev. A ??, 0????? (2017)] suggesting a…
When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body density provides much useful information, a higher level of…
We explore a new class of computationally feasible approximations of the two-body density matrix as a finite sum of tensor products of single-particle operators. Physical symmetries then uniquely determine the two-body matrix in terms of…
The properties of high-density nuclear and neutron matter are studied using a relativistic mean-field approximation to the nuclear matter energy functional. Based on ideas of effective field theory, nonlinear interactions between the fields…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…
We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large…
The exchange part of energy density of the linear Dirac--Hartree--Fock (DHF) model in symmetric nuclear matter is evaluated in a parameter--free closed form and expressed as density functional. After the rearranging terms the relativistic…
To advance the foundation of one-particle reduced density matrix functional theory (1RDMFT) we refine and relate some of its fundamental features and underlying concepts. We define by concise means the scope of a 1RDMFT, identify its…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
The recently developed "internal" Density Functional Theory provides an existence theorem for a local potential that contains the center-of-mass correlations effects. The knowledge of the corresponding energy functional would provide a much…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
In the framework of the Density Functional Theory for superconductors, we study the restoration of the particle number symmetry by means of the projection technique. Conceptual problems are outlined and numerical difficulties are discussed.…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures…
The generalized constrained search formalism is used to address the issues concerning density-to-potential mapping for excited states in time-independent density-functional theory. The multiplicity of potentials for any given density and…