相关论文: Enhancement of electrocaloric response through qua…
The temperature dependence of the rate of the reaction CH_4+H \to CH_3+H_2 is studied using classical collision theory with a temperature-dependent effective potential derived from a path integral analysis. Analytical expressions are…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
We propose a new semiclassical approach based on the dynamical mean field theory to treat the interactions of electrons with local lattice fluctuations. In this approach the classical (static) phonon modes are treated exactly whereas the…
Interactions never lower the ground state kinetic energy of a quantum system. However, at nonzero temperature, where the system occupies a thermal distribution of states, interactions can reduce the kinetic energy below the noninteracting…
We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set…
Ferroelectrics are attractive candidate materials for environmentally friendly solid state refrigeration free of greenhouse gases. Their thermal response upon variations of external electric fields is largest in the vicinity of their phase…
Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…
Based on previous works, analytical calculational procedures for dealing with the strongly interacting fermions ground state are further developed through a medium dependent potential in terms of the Bethe-Peierls contact interaction model.…
The virial expansion characterizes the high-temperature approach to the quantum-classical crossover in any quantum many-body system. Here, we calculate the virial coefficients up to the fifth-order of Fermi gases in 1D, 2D, and 3D, with…
We study the combined effect of thermal and quantum fluctuations in a zero dimensional superconductor. By using path integral techniques, we obtain novel expressions for the partition function and the superconducting order parameter which…
The performance enhancements observed in various models of continuous quantum thermal machines have been linked to the buildup of coherences in a preferred basis. But, is this connection always an evidence of `quantum-thermodynamic…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…
The temperature dependence of static dielectric susceptibility of a system with strongly coupled fluctuating dipoles is calculated within a self consistent mean fluctuation field approximation. Results are qualitatively in good agreement…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
We explain the phenomena of ferroelectric phase transition temperature $T_c$ enhancement beyond the end members in perovskite solid solutions like BiMeO$_3$-PbTiO$_3$ (Me=Sc, In, etc.) is related to nonlinear and spatial correlation…
The Pair Approximation method is applied to studies of the bilayer and multilayer magnetic systems with simple cubic structure. The method allows to take into account quantum effects related with non-Ising couplings. The paper adopts the…
Predicting response of materials to external stimuli is a primary objective of computational materials science. However, current methods are limited to small-scale simulations due to the unfavorable scaling of computational costs. Here, we…
A recent description of an exact map for the equilibrium structure and thermodynamics of a quantum system onto a corresponding classical system is summarized. Approximate implementations are constructed by pinning exact limits (ideal gas,…
We have investigated the temperature dependence of the crystal structure of quasi-one-dimensional monoclinic BaIrO$_3$ using X-ray diffraction. Diffraction patterns were measured across a temperature range from 13 K to 300 K, with 5-degree…