相关论文: Path-integral molecular dynamics simulation of 3C-…

Interatomic Coulombic Electron Capture (ICEC) is an environment-mediated process in which a free electron attaches to a species by transferring excess energy to a neighbor. While previous theoretical investigations assumed fixed nuclei,…

The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…

Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…

We study the thermodynamics of C incorporation on Si(100), a system where strain and chemical effects are both important. Our analysis is based on first-principles atomistic calculations to obtain the important lowest energy structures, and…

A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…

This study uses classical molecular dynamics to simulate infinite nuclear matter and study the effect of isospin asymmetry on bulk properties such as energy per nucleon, pressure, saturation density, compressibility and symmetry energy. The…

For atoms embedded in dense plasma, the plasma screening effects will greatly alter their structure and dynamics, and then determine the radiation transport properties of the plasma. In the present work, a new statistical model is proposed…

We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…

We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…

Ultracold atomic systems have been of great research interest in the past, with more recent attention being paid to systems of mixed species. In this work we carry out non-perturbative Path Integral Monte Carlo (PIMC) simulations of N…

Due to critical environmental issues there is a pressing need to switch from current refrigeration methods based on compression of greenhouse gases to novel solid-state cooling technologies. Solid-state cooling capitalizes on the thermal…

The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…

Results of quasi-classical molecular dynamics simulations of the quantum electron gas are reported. Quantum effects corresponding to the Pauli and the Heisenberg principle are modeled by an effective momentum-dependent Hamiltonian. The…

We study numerically the influence of non-resonant effects on the dynamics of a single $\pi$-pulse quantum CONTROL-NOT (CN) gate in a macroscopic ensemble of fo ur-spin molecules at room temperature. The four nuclear spins in each molecule…

Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

The quantum dynamics of colliding Bose-Einstein condensates with 150 000 atoms are simulated directly from the Hamiltonian using the stochastic positive-P method. Two-body correlations between the scattered atoms and their velocity…

This paper pioneers the direct numerical simulation (DNS) and physical analysis in supersonic three-temperature carbon dioxide (CO2) turbulent channel flow. CO2 is a linear and symmetric triatomic molecular, with the thermal non-equilibrium…

Molecular dynamics simulations are used to model ion and neutral temperature evolution in partially-ionized atmospheric pressure plasma at different ionization fractions. Results show that ion-ion interactions are strongly coupled at…

We study the silicon vacancy in 3C SiC as a color center of interest in the field of Quantum Technologies, focusing on its magnetic interaction with the SiC nuclear spin bath containing Si29 and C13 nuclei in their natural isotopic…