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

We study the structural phase transition, originally associated with the highest superconducting critical temperature $T_c$ measured in high-pressure sulfur hydride. A quantitative description of its pressure dependence has been elusive for…

Using molecular dynamics simulations and integral equations (Rogers-Young, Percus-Yevick and hypernetted chain closures) we investigate the thermodynamic of particles interacting with continuous core-softened intermolecular potential.…

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms,…

We test classical nucleation theory (CNT) in the case of simulations of deeply supercooled, high density liquid silica, as modelled by the BKS potential. We find that at density $\rho=4.38$~g/cm$^3$, spontaneous nucleation of crystalline…

Silicon carbide (SiC) metal-oxide-semiconductor field-effect-transistors (MOSFETs) enable high-voltage and high-temperature power conversion. Compared to Si devices, they suffer from pronounced gate leakage due to the reduced electron…

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron-hole and exciton-phonon interactions, is a great challenge for modern computational science. These NCs typically…

In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to nonadiabatic energy loss and highly inelastic scattering.…

We report an experimental and theoretical study of the dynamics of cold atoms subjected to closely-spaced pairs of pulses in an optical lattice. The experiments show the interplay between fully coherent quantum dynamics and a novel…

In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…

We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…

Trapped-ion quantum simulators, in analog and digital modes, are considered a primary candidate to achieve quantum advantage in quantum simulation and quantum computation. The underlying controlled ion-laser interactions induce all-to-all…

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…

Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…

Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…

Recent experimental results obtained at the Relativistic Heavy-Ion Collider (RHIC) will be discussed. Investigations of different nucleus-nucleus collisions in recent years focus on two main tasks, namely, the detailed study of sQGP…

The lower mantle of Earth, characterized by pressures of 24-127 GPa and temperatures of 1900-2600 K, is still inaccessible to direct observations. In this work, we investigate by first principles the stability, phase diagram, elastic…

Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…

Molecular dynamics simulations have been performed to understand true atomic resolution, which has been observed on the Si(111)-7$\times$7 surface by dynamic force microscopy in ultra high vacuum(UHV). Stable atomic-scale contrast is…

We study the binding energies of spin-isospin saturated nuclei with nucleon number $8 \le A \le 100$ in semiclassical Monte Carlo many-body simulations. The model Hamiltonian consists of, (i) nucleon kinetic energy, (ii) a nucleon-nucleon…

It is shown that the use of a density dependent effective Pauli potential together with a nucleon-nucleon interaction potential plays a crucial role to reproduce not only the binding energies but also the matter root mean square radii of…