相关论文: First principles-based calculation of the electroc…
By means of a mean-field model extended to include magnetovolumic effects we study the effect of external fields on the thermal response characterized either by the isothermal entropy change and/or the adiabatic temperature change. The…
We introduce and test a new and highly efficient method for treating the thermal and radiative effects influencing the energy equation in SPH simulations of star formation. The method uses the density, temperature and gravitational…
Fluid dynamics accompanies with the entropy production thus increases the local temperature, which plays an important role in charged systems such as the ion channel in biological environment and electrodiffusion in capacitors/batteries. In…
A general method for computing kinetic isotope effects is described. The method uses the quantum-instanton approximation and is based on the thermodynamic integration with respect to the mass of the isotopes and on the path-integral…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis,…
Two approaches to describe the thermodynamics of a subsystem that interacts with a thermal bath are considered. Within the first approach, the mean system energy $E_{S}$ is identified with the expectation value of the system Hamiltonian,…
We show that the electrocaloric (EC) effect -- e.g., the temperature change experienced by an insulator upon application of an electric bias -- lends itself to a straightforward interpretation when expressed as a Taylor series in the…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
We present a detailed study of the quantum dissipative dynamics of a charged particle in a magnetic field. Our focus of attention is the effect of dissipation on the low- and high-temperature behavior of the specific heat at constant…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
Starting from the Helmholtz free energy we calculate analytically first- and second-order derivatives, as internal energy and specific heats, for the ideal system and the exchange and correlation interactions covering a broad range of…
Solid-state refrigeration based on caloric effects is an energetically efficient and environmentally friendly technology, which is deemed as a potential alternative to the conventional vapor-compression technology. One of the greatest…
A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not…
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow…