Related papers: Path-integral molecular dynamics simulation of 3C-…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
We present a stochastic simulation method designed to study at an atomic resolution the growth kinetics of compounds characterized by the sp3-type bonding symmetry. Formalization and implementation details are discussed for the particular…
Sympathetic cooling is the process of energy exchange between a system and a colder bath. We investigate this fundamental process in an atom-ion experiment where the system is composed of a single ion, trapped in a radio-frequency Paul…
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO$_3$, the adiabatic temperature change $\Delta T$ and the…
When assembling individual quantum components into a mesoscopic circuit, the interplay between Coulomb interaction and charge granularity breaks down the classical laws of electrical impedance composition. Here we explore experimentally the…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
In this work we study, theoretically, electronic mobility of the silicon carbide semiconductor in the 3C phase, named 3C-SiC. 3C-SiC has shown great potential for applications in extreme conditions. Thus, the study of the electronic…
We present an architecture for the quantum simulation of many-body spin interactions based on ultracold polar molecules trapped in optical lattices. Our approach employs digital quantum simulation, i.e., the dynamics of the simulated system…
We investigate the motion of a colloidal particle driven out of equilibrium by an external torque. We use the molecular dynamics simulation that is alternative to the numerical integration approach based on the Langevin equation and is…
The exposure to intense electromagnetic radiation can induce distortions and symmetry breaking in the crystal structure of solids, providing a route for the all-optical control of their properties. In this manuscript, we formulate a unified…
We describe a numerical scheme for exactly simulating the heat current behavior in a quantum harmonic chain with self-consistent reservoirs. Numerically-exact results are compared to classical simulations and to the quantum behavior under…
Radiation pressure affects the kinetics of a system exposed to the radiation and it constitutes the basis of laser cooling. In this paper, we study {\it matter-wave pressure} through examining the dynamics of a quantum-classical hybrid…
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature…
We present an analytical model for intermolecular Coulombic electron capture (ICEC) which includes the internal nuclear dynamics of the molecules involved. In ICEC, an electron attaches to an atom or molecule by transferring excess energy…
We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open Cavity Quantum Electrodynamical (CQED) systems for applications in optical quantum communication, simulation and…
A survey on the dynamical and thermodynamical properties of plasmas with strong Coulomb interactions in the quasi-classical density-temperature region is given. First the basic theoretical concepts describing nonideality are discussed. The…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
We study the nonequilibrium steady-state of a fully-coupled network of $N$ quantum harmonic oscillators, interacting with two thermal reservoirs. Given the long-range nature of the couplings, we consider two setups: one in which the number…