相关论文: Charge-optimized many-body interaction potential f…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
The folding formalism for the nucleon-nucleus optical potential and inelastic form factor is applied to study elastic and inelastic proton scattering on 30-40S isotopes. A recently developed realistic density dependent M3Y interaction, well…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
We study three-body collisions within ultracold mixtures with resonant interspecies $p$-wave interactions. Our results for the three-body effective interaction strength and decay rate are crucial towards understanding the stability and…
We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, GaN, and InN in the zinc-blende and wurtzite phases employing…
The three body (triple dipole) interaction of Axilrod, Teller and Muto (ATM) contributes 5 to 10 % of the total energy of condensed phases of inert elements. It is shown in this paper for clusters and films that a much larger or smaller ATM…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
We study many-body localization (MBL) for interacting one-dimensional lattice fermions in random (Anderson) and quasiperiodic (Aubry-Andre) models, focusing on the role of interaction range. We obtain the MBL quantum phase diagrams by…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
Aluminium monofluoride (AlF) is a promising candidate for laser cooling and the production of dense ultracold molecular gases, thanks to its relatively high chemical stability and diagonal Frank-Condon factors. In this study, we examine the…
We study the influence of many-body interactions on the transport properties in a two-site charge Kondo circuit recently implemented in a hybrid metal-semiconductor double-quantum dot device [W. Pouse {\it et al.}, Nat. Phys. {\bf 19}, 492…
We further develop a recently introduced phase-field model of rapid alloy solidification [Ji et al., PRL 2023]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute…
The emission of multi-MeV ($\gamma$-ray) photons from the interaction of a high-powered laser pulse with a dense plasma target is studied using particle-in-cell simulations. A new set of diagnostic techniques is presented and applied to…
The properties of a strongly interacting quark plasma are investigated by molecular dynamics method including non-abelian quark-quark potential. Our main goal is to study the thermalization process in this system. We find an interesting…
Constraint Molecular dynamics CoMD calculations have been performed for asymmetric nuclear matter (NM) by using a simple effective interactions of the Skyrme type. The set of parameter values reproducing common accepted saturation…
Energetic particles interact with the plasma surrounding them, resonating with certain plasma waves to stabilize them while destabilizing others, and changing the character of the background turbulence in ways that have not been fully…
Interacting-Particle Reaction Dynamics (iPRD) simulates the spatiotemporal evolution of particles that experience interaction forces and can react with one another. The combination of interaction forces and reactions enable a wide range of…
Modeling membrane interactions with arbitrarily shaped colloidal particles, such as environmental micro- and nanoplastics, at the cell scale remains particularly challenging, owing to the complexity of particle geometries and the need to…
The nonlinear regime of laser-plasma interaction including both two-plasmon--decay (TPD) and stimulated Raman scattering (SRS) instabilities has been studied in three-dimensional (3-D) particle-in-cell simulations with parameters relevant…
An adaptive modeling method (AMM) that couples a deep neural network potential and a classical force field is introduced to address the accuracy-efficiency dilemma faced by the molecular simulation community. The AMM simulated system is…