Related papers: Exchange-correlation entropy from the generalized …
We investigate near-equilibrium ballistic transport through a quantum point contact (QPC) along a GaAs/AlGaAs heterojunction with a transfer matrix technique, as a function of temperature and the shape of the potential barrier in the QPC.…
We investigate a quasi-adiabatic thermal process for preparing finite-temperature ensembles in the thermodynamic limit. The process gradually transforms a thermal ensemble of a noninteracting system into that of an interacting system of…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
We show through a nonlinear Fokker-Planck formalism, and confirm by molecular dynamics simulations, that the overdamped motion of interacting particles at T=0, where T is the temperature of a thermal bath connected to the system, can be…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
Heat exchanges are the essence of Thermodynamics. In order to investigate non-equilibrium effects like quantum coherence and correlations in heat flows we introduce the concept of apparent temperature. Its definition is based on the…
We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of…
When atoms are loaded into an optical lattice, the process of gradually turning on the lattice is almost adiabatic. In this paper we investigate how the temperature changes when going from the gapless superfluid phase to the gapped Mott…
A diathermal wall between two heat baths at different temperatures can be mimicked by a layer of independent spin pairs with some internal energy and where each spin $\sigma_a$ is flipped by thermostat $a$ ($a=1,2$). The transition rates…
Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…
The entropy-temperature curves are calculated for non-interacting bosons in a 3D optical lattice and a 2D lattice with transverse harmonic confinement for ranges of depths and filling factors relevant to current experiments. We demonstrate…
We introduce an algorithmic model of heat conduction, the thermodynamic graph. The thermodynamic graph is analogous to meshes in the finite difference method in the sense that the calculation of temperature is carried out at the vertices of…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
We investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional, relevant for time-dependent potentials and for kernels in linear response time-dependent density functional theory. Among the…
Quantum thermodynamics aims at investigating both the emergence and the limits of the laws of thermodynamics from a quantum mechanical microscopic approach. In this scenario, thermodynamic processes with no heat exchange, namely, adiabatic…
Strongly interacting, dilute Fermi gases exhibit a scale-invariant, universal thermodynamic behaviour. This is notoriously difficult to understand theoretically because of the absence of a small interaction parameter. Here we present a…
Electrically driven adiabatic changes of temperature are identified in the archetypal electrocaloric material PbSc0.5Ta0.5O3 by comparing isothermal changes of electrical polarization due to slow variation of electric field, and adiabatic…
The goal of adiabatic ground-state preparation is to start a simple quantum system in its ground state and adiabatically evolve the Hamiltonian to a complex one, maintaining the ground state throughout the evolution. In ion-trap-based…
A still open issue in many-body theory is the asymptotic behavior of the exchange-correlation energy and potential in the vacuum region of a metal surface. Here we report a numerical study of the position-dependent exchange-correlation…