相关论文: First principles-based calculation of the electroc…
We investigate the relationship between ground-state (zero-temperature) quantum phase transitions in systems with variable Hamiltonian parameters and classical (temperature-driven) phase transitions in standard thermodynamics. An analogy is…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
The dynamics of first order phase transitions are studied in the context of (3+1)-dimensional scalar field theories. Particular attention is paid to the question of quantifying the strength of the transition, and how `weak' and `strong'…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
We describe magneto-, baro- and elastocaloric effects (MCEs, BCEs and eCEs) in materials which possess both discontinuous (first-order) and continuous (second-order) magnetic phase transitions. Our ab initio theory of the interacting…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
We study the effects of atomic vibrations on the solid-state chemical shielding tensor using first principles density functional theory calculations. At the harmonic level, we use a Monte Carlo method and a perturbative expansion. The Monte…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
We predict the existence of large barocaloric effects above room temperature in the thermoelectric fast-ion conductor Cu$_{2}$Se by using classical molecular dynamics simulations and first-principles computational methods. A hydrostatic…
We investigate the multi-domain structures in the tetragonal and orthorhombic phases of BaTiO$_3$ and the impact of the presence of domain walls on the intermediary phase transition. We focus on the change in the transition temperatures…
The present letter explores the electrocaloric effect (ECE) in the lead free oxide Ba0.8Ca0.2Ti0.95Ge0.05O3 ceramics (BCTG). The electrocaloric responsivity (dT/dE) was determined by two different methods using the Maxwell relationship…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
In this study, the additional heat capacity which appear during the water dissociation of the proteins that are one of the soft materials, have been considered by the statistical mechanical methods. For this purpose, taking the electric…
High entropy alloys (HEAs) are a series of novel materials that demonstrate many exceptional mechanical properties. To understand the origin of these attractive properties, it is important to investigate the thermodynamics and elucidate the…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
We present a wavefunction methodology to account for finite temperature initial conditions in the quantum Rabi model. The approach is based on the Davydov-Ansatz together with a statistical sampling of the canonical harmonic oscillator…