Related papers: Dissipative time dependent density functional theo…
The mechanical behaviors of polycrystalline solids are determined by the interplay between phenomena governed by two different thermodynamic temperatures: the configurational effective temperature that controls the density of dislocations,…
We suggest the diffuse approach to the relaxation processes within the kinetic theory for the Wigner distribution function. The diffusion and drift coefficients are evaluated taking into consideration the interparticle collisions on the…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
We show how statistical thermodynamics can be formulated in situations in which thermodynamics applies, while equilibrium statistical mechanics does not. A typical case is, in the words of Landau and Lifshitz, that of partial (or…
Classical-like formulas are given in order to evaluate thermal averages of observables belonging to a quantum nonlinear system with dissipation described by the Caldeira-Leggett model [Phys. Rev. Lett. 46, 211 (1981); Ann. Phys. (N.Y.) 149,…
A simple and effective approach to thermodynamics is suggested, which solves the major difficulties in the traditional presentation of the subject. The internal energy is introduced from the behavior of deformable bodies, whereas the…
Uniform semiclassical approximations for the number and kinetic-energy densities are derived for many non-interacting fermions in one-dimensional potentials with two turning points. The resulting simple, closed-form expressions contain the…
We consider the description of a Fermi gas of free electrons given by the Boltzmann--Fermi--Dirac equation, and aim at providing a precise mathematical understanding of the Fermi ground state and its first-order approximation of excited…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
Advances in optimizing thermoelectric material efficiency have seen a parallel activity in theoretical and computational advances. In the current work, it is shown that the calculation of exact Fermi-Dirac integrals enables the…
Dissipative particle dynamics (DPD) does not conserve energy and this precludes its use in the study of thermal processes in complex fluids. We present here a generalization of DPD that incorporates an internal energy and a temperature…
The study of thermodynamic fluctuations allows one to relate the free energy difference between two equilibrium states with the work done on a system through processes far from equilibrium. This finding plays a crucial role in the quantum…
An equation proposed by Levy, Perdew and Sahni in 1984 [PRA 30, 2745 (1984)] is an orbital--free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how…
Two-component Fermi gases with tunable repulsive or attractive interactions inside quasi-one-dimensional (Q1D) harmonic wells may soon become the cleanest laboratory realizations of strongly correlated Luttiger and Luther-Emery liquids…
The thermodynamic properties of two-component Fermi gases with divergent scattering length is investigated and the transition temperature for the emergence of a stable dimeric gas is obtained by a simple theoretical model where the unique…
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…