Related papers: Reciprocal space temperature-dependent phonons met…
We devise an efficient scheme to determine vibrational properties from Path Integral Molecular Dynamics (PIMD) simulations. The method is based on zero-time Kubo-transformed correlation functions and captures the anharmonicity of the…
We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…
We developed a lattice dynamical theory of an atomically-thin compressional piezoelectric resonator. Acoustic and optical dynamic displacement response functions are derived and account for frequency-dependent electromechanical coupling.…
We report on temperature dependence of acoustic phonon-induced resistance oscillations in very high mobility two-dimensional electron systems. We observe that the temperature dependence is non-monotonic and that higher order oscillations…
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…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
We present a scheme for achieving thermal bistability based on the selective coupling of three optical resonances. This approach requires one of the resonant frequencies to be temperature dependent, which can occur in materials exhibiting…
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the volume and the bulk modulus in equilibrium at finite…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
An accurate description of the scalar potential at finite temperature is crucial for studying cosmological first-order phase transitions (FOPT) in the early Universe. At finite temperatures, a precise treatment of thermal resummations is…
The development of useful photon-photon interactions can trigger numerous breakthroughs in quantum information science, however this has remained a considerable challenge spanning several decades. Here we demonstrate the first…
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The…
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nos\'e--Hoover thermostat and its…
The testing of atmosphere-breathing electric propulsion intakes is an important step in the development of functional propulsion systems which provide sustained drag compensation in very low Earth orbits. To make satellite operations more…
Coherent acoustic phonons, whose damping sets the upper bound of quality factors in acoustic resonators, play a critical role in advanced telecommunication and quantum information technologies. Yet, probing their decay in the GHz regime…
We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature $T_i$ differs from the electron…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
An effective approach to isolation of sub-micro sized particles is desired to separate cancer and healthy cells or in therapy of Parkinson's and Alzheimer's disease. However, since bioparticles span a large size range comprising several…
We present a self-contained operator-based approach to derive the spectrum of trapped ions. This approach provides the complete normal form of the low energy quadratic Hamiltonian in terms of bosonic phonons, as well as an effective free…
The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…