相关论文: First principles-based calculation of the electroc…
Quantum phase transitions have been the subject of intense investigations in the last two decades [1]. Among other problems, these phase transitions are relevant in the study of heavy fermion systems, high temperature superconductors and…
Molecular dynamics simulations predict a giant electrocaloric effect at the ferroelectric-antiferroelectric phase boundary in PZT (PbTiO$_3$-PbZrO$_3$). These large-scale simulations also give insights into the atomistic mechanisms of the…
In order to find a highly efficient, environment-friendly magnetic refrigerant, direct measurements of the adiabatic temperature change $\Delta T_{adb}$ is required. Here, in this work, a simple setup for the $\Delta T_{adb}$ measurement is…
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
The linear $\delta$ expansion is used to obtain corrections up to O$(\delta^2)$ to the self-energy for a complex scalar field theory with a $\lambda (\phi^{\star}\phi)^2$ interaction at high temperature and non-zero charge density. The…
Modelling elastocaloric effect (eCE) is crucial for the design of environmentally friendly and energy-efficient eCE based solid-state cooling devices. Here, a thermodynamically consistent non-isothermal phase-field model (PFM) coupling…
We derive a microscopic expression for the instantaneous diagonal elements of the density matrix $\rho_{nn}(t)$ in the adiabatic basis for an arbitrary time dependent process in a closed Hamiltonian system. If the initial density matrix is…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
Organic charge transfer salts exhibit thermal expansion anomalies similar to those found in other strongly correlated electron systems. The thermal expansion can be anisotropic and have a non-monotonic temperature dependence. We show how…
This work presents the thermodynamical analysis of the ballistic heat equation from the viewpoint of two approaches: Classical Irreversible Thermodynamics (CIT) and Extended Irreversible Thermodynamics (EIT). A formula for calculation of…
Specific forms of the exchange correlation energy functionals in first-principles density functional theory-based calculations, such as the local density approximation (LDA) and generalized-gradient approximations (GGA), give rise to…
Direct expressions for the magnetic anisotropy constants are given at a finite temperature from microscopic viewpoints. In the present derivation, it is assumed that the Hamiltonian is a linear function with respect to the magnetization…
Based on the recently proposed band model, the electronic specific heat of moderately heavy electron compound YbAl$_3$ are investigated. The band term of the Hamiltonian consists of three parts; conduction electrons described by the nearly…
We establish, within the second quantization method, the general dipole-dipole Hamiltonian interaction of a system of $n$-level atoms. The variational energy surface of the $n$-level atoms interacting with $\ell$-mode fields and under the…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work we calculate the…
The standard method to determine the transition temperature (Tg) of glass transition is the jump in the specific heat. Despite this importance, standard theory for this jump is lacking. The difficulties encompass from lack of proper…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We study the energy gap between the ground state and the first excited state of a mean-field-type non-stoquastic Hamiltonian by a semi-classical analysis. The fully connected mean-field model with $p$-body ferromagnetic interactions under a…