Related papers: Shadow molecular dynamics and atomic cluster expan…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
Massively-parallel molecular dynamics simulation is applied to systems containing electrolytes, vapour-liquid interfaces, and biomolecules in contact with water-oil interfaces. Novel molecular models of alkali halide salts are presented and…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any interatomic potential requires a careful selection of training…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
The abundance of the most massive objects in the Universe at different epochs is a very sensitive probe of the cosmic background evolution and of the growth history of density perturbations, and could provide a powerful tool to distinguish…
A discrete Boltzmann model (DBM) for plasma kinetics is proposed. The constructing of DBM mainly considers two aspects. The first is to build a physical model with sufficient physical functions before simulation. The second is to present…
So far large and different data sets revealed the accelerated expansion rate of the Universe, which is usually explained in terms of dark energy. The nature of dark energy is not yet known, and several models have been introduced: a non…
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic distinctness of electrode and…
We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
The pressure and internal energy of an ultracold plasma in a state of quasi-equilibrium are evaluated using classical molecular dynamics simulations. Coulomb collapse is avoided by modeling electron-ion interactions using an attractive…
We extend correlated sampling from classical auxiliary-field quantum Monte Carlo to the quantum-classical (QC-AFQMC) framework, enabling accurate nuclear force computations crucial for geometry optimization and reaction dynamics. Stochastic…
The Atomic Cluster Expansion (ACE) (Drautz, Phys. Rev. B 99, 2019) has been widely applied in high energy physics, quantum mechanics and atomistic modeling to construct many-body interaction models respecting physical symmetries.…