Related papers: Lattice Dynamics and Thermal Equation of State of …
We compare the behavior of the finite-temperature Hartree-Fock model with that of thermal density functional theory using both ground-state and temperature-dependent approximate exchange functionals. The test system is bcc Li in the…
Transient absorption spectroscopy is routinely used to study the electron dynamics in plasmonic gold nanoparticles. Typically, the transient absorption bleach is analyzed as measure for the electron temperature. However, the implicitly…
Quantum materials with tunable correlated and/or topological electronic states, such as the electronic Kagome lattice, provide an ideal platform to study the exotic quantum properties. However, the real-space investigations on the…
Recently it was discovered that altering the shape of the meta stable and unstable branches of an equation of state (EOS) can greatly improve the numerical accuracy of liquid and gas densities in the pseudopotential method. Inspired by this…
The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…
The static resistivity of dense Al and Au plsmas are calculated where all the needed inputs are obtained from density functional theory (DFT). This is used as input for a study of the dynamic conductivity. These calculations involve a…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
We study the (2+1)-flavor QCD at nonzero temperatures using nonperturbatively improved Wilson quarks of the physical masses by the fixed scale approach. We perform physical point simulations at finite temperatures with the coupling…
This report describes a new equation of state (EOS) for helium. The PANDA code was used to construct separate EOS tables for the solid and fluid phases. The solid and fluid EOS were then assembled into a multiphase EOS table using the PANDA…
We study the zero-temperature equation of state (EOS) of solid 4He in the hexagonal closed packet (hcp) phase over the 0-57 GPa pressure range by means of the Diffusion Monte Carlo (DMC) method and the semi-empirical Aziz pair potential…
The paper discusses the fundamental behavior of the dynamical lattice thermal conductivity k(W) of bulk cubic semiconductor crystals. The calculation approach is based on solving Boltzmann-Peierls Phonon Transport Equation in the frequency…
The femtosecond optical pump-probe technique was used to study dynamics of photoexcited electrons and coherent optical phonons in transition metals Zn and Cd as a function of temperature and excitation level. The optical response in time…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Transition to thermal equilibrium in a uniformly heated two-dimensional harmonic triangular lattice with nearest neighbor interactions is investigated. Initial conditions, typical for molecular dynamics simulations, are considered.…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We present an N_t=4 lattice study for the equation of state of 2+1 flavour staggered, dynamical QCD at finite temperature and chemical potential. We use the overlap improving multi-parameter reweighting technique to extend the equation of…
Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic…
The holographic Einstein-Maxwell-dilaton model is employed to map state-of-the-art lattice QCD thermodynamics data from the temperature ($T$) axis towards the baryon-chemical potential ($\mu_B$) axis aimed at gaining a warm equation of…
In this paper, we give a direct method for calculating the partition function, and hence the equation of state (EOS) of Quantum Chromodynamics (QCD) at finite chemical potential and zero temperature. In the EOS derived in this paper the…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…