相关论文: Atomistic Molecular Dynamics Simulations of Shock …
Low-dimensional quantum systems host a variety of exotic states, such as symmetry-protected topological ground states in spin-1 Haldane chains. Real-world realizations of such states could serve as practical quantum simulators for quantum…
We compare the thickness of shock wave fronts at different Mach numbers, modeled via Navier-Stokes (NS) and Quasi-gasdynamic (QGD) equations, with experimental results from the literature. Monoatomic argon and helium, and diatomic nitrogen,…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Spontaneous fission half-lives of actinide and super-heavy nuclei are calculated, using the least-action integral, through the WKB tunneling probability of the barrier that appears in the deformation landscape obtained in the…
Challenging aspects of large-scale turbulent edge simulations in plasma physics include robust nonlinear solvers and efficient preconditioners. This paper presents recent advances in the scalable solution of nonlinear partial differential…
Fast magnetosonic waves are one of the two low-frequency plasma modes that can exist in a neutron star magnetosphere. It was recently realized that these waves may become nonlinear within the magnetosphere and steepen into some of the…
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
The single excitation subspace (SES) method for universal quantum simulation is investigated for a number of diatomic molecular collision complexes. Assuming a system of $n$ tunably-coupled, and fully-connected superconducting qubits,…
It has recently been proposed that global or local turbulence models can be used to simulate core-collapse supernova explosions in spherical symmetry (1D) more consistently than with traditional approaches for parameterised 1D models.…
Quantum simulations of the Bose-Hubbard model (BHM) at commensurate filling can follow spreading of correlations after a sudden quench for times long enough to estimate their propagation velocities. In this work we perform tensor network…
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the…
We present here the first 2D rotating, multi-group, radiation magnetohydrodynamics (RMHD) simulations of supernova core collapse, bounce, and explosion. In the context of rapid rotation, we focus on the dynamical effects of magnetic…
Cold atoms have become a powerful platform for quantum-simulating lattice gauge theories in higher spatial dimensions. However, such realizations have been restricted to the lowest possible truncations of the gauge field, which limit the…
We develop a shell model (SM) for potassium dihydrogen phosphate (KDP) which is fitted to ab initio (AI) results that include nonlocal van der Waals corrections. The SM is comprehensively tested by comparing results of structural,…
The code HARM\_COOL, a conservative scheme for relativistic magnetohydrodynamics, is being developed in our group and works with a tabulated equation of state of dense matter. This EOS can be chosen and used during dynamical simulation,…
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 machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crystals. The nuclear quantum effects (NQEs) on the phase…
Recent experiments with ultracold fermionic atoms in optical lattices have provided a tuneable and clean realization of the attractive Hubbard model (AHM). In view of this, several physical properties may be thoroughly studied across the…
GenASiS (General Astrophysical Simulation System) is a code being developed initially and primarily, though not exclusively, for the simulation of core-collapse supernovae on the world's leading capability supercomputers. This paper -- the…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…