Related papers: Hybrid Simulation between Molecular Dynamics and B…
The accurate incorporation of nuclear quantum effects in large-scale molecular dynamics (MD) simulations remains a significant challenge. Recently, we combined constrained nuclear-electronic orbital (CNEO) theory with classical MD and…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
In this work, we present a hybrid simulator for space docking and robotic proximity operations methodology. This methodology also allows for the emulation of a target robot operating in a complex environment by using an actual robot. The…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The effects of circular voids on the shock sensitivity of a two-dimensional model high explosive crystal are considered. We simulate a piston impact using molecular dynamics simulations with a Reactive Empirical Bond Order (REBO) model…
In this paper, we develop a highly efficient molecular dynamics code fully implemented on graphics processing units for thermal conductivity calculations using the Green-Kubo formula. We compare two different schemes for force evaluation, a…
Binary neutron star mergers are among the most energetic events in our Universe, with magnetic fields significantly impacting their dynamics, particularly after the merger. While numerical-relativity simulations that correctly describe the…
There are many interesting physical processes which involve the generation of high density plasmas in large volumes. However, when modeling these systems numerically, the large densities and volumes present a significant computational…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…
We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields.…
Magnetohydrodynamic (MHD) simulations based on the ideal MHD equations have become a powerful tool for modeling phenomena in a wide range of applications including laboratory, astrophysical, and space plasmas. In general, high-resolution…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
The development of a neutrino moment based radiative-transfer code to simulate binary neutron-star mergers can easily become an obstacle path because of the numerous ways in which the solution of the equations may fail. We describe the…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
We present the latest improvements in the Center for Radiative Shock Hydrodynamics (CRASH) code, a parallel block-adaptive-mesh Eulerian code for simulating high-energy-density plasmas. The implementation can solve for radiation models with…
Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
Modeling and simulation of High Power Microwave (HPM) breakdown, a multiscale phenomenon, is computationally expensive and requires solving Maxwell's equations (EM solver) coupled with a plasma continuity equation (plasma solver). In this…
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…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…