Related papers: Quasi-non-local gradient-level exchange-correlatio…
We study the non-equilibrium properties of a dynamical fluid composed of quasi-particles whose mass is temperature and charge chemical potential dependent, in kinetic theory under the relaxation time approximation. In particular we…
We highlight the non-universality of the asymptotic behavior of dispersion forces, such that a sum of inverse sixth power contributions is often inadequate. We analytically evaluate the cross-correlation energy Ec between two pi-conjugated…
Theories of proximity effect in layered superconductor-normal metal structures usually deal with a hypothetic normal metal with no interaction between electrons and with finite temperatures often close to the superconductor critical…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
We report on non-equilibrium electronic transport through normal-metal (Cu) nanobridges coupled to large reservoirs at low temperatures. We observe a logarithmic temperature dependence of the zero-bias conductance, as well as a universal…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
This paper establishes the almost sure convergence and asymptotic normality of levels and differenced quasi maximum-likelihood (QML) estimators of dynamic panel data models. The QML estimators are robust with respect to initial conditions,…
The Axelrod approximation is widely used in astrophysical modelling codes to evaluate electron-impact excitation effective collision strengths for forbidden transitions. Approximate methods such as this are a necessity for many heavy…
The zero temperature, or quantum, metal-superconductor phase transition is studied in disordered systems in dimension greater than two. A effective local field theory is developed that keeps all soft modes or fluctuations explicitly. A…
This article is devoted to the study of certain models for phase transitions involving nonlocal energies. A first part is concerned with to the asymptotic analysis of a system of fractional elliptic equations of Allen-Cahn type as a…
A formally exact set of equations is derived for the description of nonequilibrium phenomena in classical liquids and glasses. With the help of a non equilibrium projection operator formalism, the correlation functions and fluctuation…
Non-local elasticity models in continuum mechanics can be treated with two different approaches: the gradient elasticity models (weak non-locality) and the integral non-local models (strong non-locality). This article focuses on the…
We discuss a possible form for a theory akin to local density functional theory, but able to produce van der Waals energies in a natural fashion. The usual Local Density Approximation (LDA) for the exchange and correlation energy $E_{xc}$…
Viscoelastic description of the electron subsystem of a semi-bounded metal on the basis of the generalized "jellium" model using the method of nonequilibrium statistical Zubarev operator is proposed. The nonequilibrium statistical operator…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
Quasi-two-dimensional (2D) systems, such as an electron gas confined in a quantum well, are important model systems for many-body theories. Earlier studies of the crossover from 3D to 2D in ground-state density-functional theory showed that…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…