Related papers: Sampling dependent systematic errors in effective …
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Recent advances in AdS/CFT holography have suggested that the near-horizon dynamics of black holes can be described by random matrix systems. We study how the energy spectrum of a system with a generic random Hamiltonian matrix affects its…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
Cubic silicon carbide phonon thermal conductivity has been calculated using anharmonic phonon analysis. The atomic interaction model was built using displacement-force data obtained with the High Efficiency Configuration Space Sampling…
We compare two effective phonon theories, which have both been applied recently to study heat conduction in anharmonic lattices. In particular, we study the temperature dependence of the thermal conductivity of the Fermi-Pasta-Ulam model…
A strong-coupling expansion is applied to the anharmonic Holstein model and to the Holstein-Hubbard model through fourth order in the hopping matrix element. Mean-field theory is then employed to determine transition temperatures of the…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
We investigate the thermodynamics of model systems exhibiting two-scale fractal spectra. In particular, we present both analytical and numerical studies on the temperature dependence of the vibrational and electronic specific heats. For…
Accounting of effective volumetric factor for the measurement at inhomogeneous temperature allows to the simplify the measurement process avoiding a pre-calibration with a noble gas. The volumetric correction in form of the volumetric…
In a previous article we developed an approach to the optimal (minimum variance, unbiased) statistical estimation technique for the equilibrium displacement of a damped, harmonic oscillator in the presence of thermal noise. Here, we expand…
Due to their sub picosecond temporal resolution, coherent Raman spectroscopies have been proposed as a viable extension of Spontaneous Raman (SR) thermometry, to determine dynamics of mode specific vibrational energy content during out of…
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued by large statistical…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
Phonon energies at finite temperatures shift away from their harmonic values due to anharmonicity. In this paper, we have realized the rigorous calculation of phonon energy shifts of silicon by three and four-phonon scattering from first…
In the application of high frequency acoustic flow measurement, viscothermal dissipation and asymmetric acoustic modes cannot be overlooked. Present paper mathematically formulates asymmetric linear disturbance dynamics in terms of velocity…
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…
In QM/MM indirect free energy simulation, QM/MM corrections can be obtained from integration of partial derivatives of alchemical Hamiltonians or from perturbation-based estimators including free energy perturbation (FEP) and acceptance…