Related papers: Finite Temperature Scaling in Density Functional T…
Nonlinear thermoelastic systems play a crucial role in understanding thermal conductivity, stresses, elasticity, and temperature interactions. This research focuses on finding solutions to these systems in their fractional forms, which is a…
It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…
A rational expansion of the Fermi density operator is proposed. This approach allows to calculate efficiently physical properties of fermionic systems at finite temperatures without solving an eigenvalue problem. Using N evaluations of the…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T to 0 limit, it is shown here that both DFT and…
When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
We present a scaling theory for the effect of thermal fluctuations on the characteristics of the depinning transition, and also in the closely related directed percolation model. Thermal effects act as a sort of external field that produces…
Starting from a general classical model of many interacting particles we present a well defined step by step procedure to derive the continuum-mechanics equations of nonlinear elasticity theory with fluctuations which describe the…
Density functional theory (DFT) exploits an independent-particle-system construction to replicate the densities and current of an interacting system. This construction is used here to access the exact effective potential and bias of…
Massless and massive scalar fields and massless spinor fields are considered at arbitrary temperatures in four dimensional ultrastatic curved spacetime. Scalar models under consideration can be either conformal or nonconformal and include…
We investigate a simplified model of two fully connected magnetic systems maintained at different temperatures by virtue of being connected to two independent thermal baths while simultaneously being inter-connected with each other. Using…
We study numerically the finite temperature and frequency mobility of a particle coupled by a local interaction to a system of spinless fermions in one dimension. We find that when the model is integrable (particle mass equal to the mass of…
We consider a quantum system of fixed size consisting of a regular chain of $n$-level subsystems, where $n$ is finite. Forming groups of $N$ subsystems each, we show that the strength of interaction between the groups scales with $N^{-…
Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is…
The difficulties arising in the investigation of finite-size scaling in $d$--dimensional O(n) systems with strong anisotropy and/or long-range interaction, decaying with the interparticle distance $r$ as $r^{-d-\sigma}$ ($0<\sigma\leq2$),…
It has been previously proven that the Kohn-Sham kinetic energy functional scales homogeneusly under generalized coordinate scaling, in a way that is obeyed by the von Weiz\"acker functional, but seems to be in contradiction with the…
Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…