Related papers: Simulating Passage through a Cascade of Conical In…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We study a three-dimensional dynamical system in two slow variables and one fast variable. We analyze the tangency of the unstable manifold of an equilibrium point with "the" repelling slow manifold, in the presence of a stable periodic…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
We present a fast scheme for arbitrary unitary control of interacting bosonic atoms in a double-well. Assuming fixed inter-well tunnelling rate and intra-well interaction strength, we control the many-atom state by a discrete sequence of…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
We present a new approach that allows large time steps in dynamic simulations. Our approach, ConJac, is based on condensation, a technique for eliminating many degrees of freedom (DOFs) by expressing them in terms of the remaining degrees…
A new type of instability - electrokinetic instability - and an unusual transition to chaotic motion near a charge-selective surface was studied by numerical integration of the Nernst-Planck-Poisson-Stokes system and a weakly nonlinear…
Graph neural networks are often used to model interacting dynamical systems since they gracefully scale to systems with a varying and high number of agents. While there has been much progress made for deterministic interacting systems,…
Numerical methods are developed to simulate the dynamics of atoms in a Magneto-Optic Trap (MOT), based on the fluid description of ultracold gases under laser cooling and magnetic trapping forces. With this model, equilibrium hydrostatic…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
This is our current research perspective on models providing insight into statistical mechanics. It is necessarily personal, emphasizing our own interest in simulation as it developed from the National Laboratories' work to the worldwide…
We consider the problem of efficiently simulating stochastic models of chemical kinetics. The Gillespie Stochastic Simulation algorithm (SSA) is often used to simulate these models, however, in many scenarios of interest, the computational…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
The irreversible transport of multi-component Bose-Einstein condensate (BEC) is investigated within the Stimulated Adiabatic Raman Passage (STIRAP) scheme. A general formalism for a single BEC in M-well trap is derived and analogy between…
The random batch Ewald (RBE) is an efficient and accurate method for molecular dynamics (MD) simulations of physical systems at the nano-/micro- scale. The method shows great potential to solve the computational bottleneck of long-range…
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…
We extend the recently introduced divergence-conforming immersed boundary (DCIB) method [1] to fluid-structure interaction (FSI) problems involving closed co-dimension one solids. We focus on capsules and vesicles, whose discretization is…
A novel simulation framework has been developed in this study for the direct numerical simulation of the aerodynamic breakup of a vaporizing drop. The interfacial multiphase flow with phase change is resolved using a consistent geometric…