Related papers: Simulating Passage through a Cascade of Conical In…
The optical response of an electronic two-level system (TLS) coupled to an incident continuous wave (cw) electromagnetic (EM) field is simulated explicitly in one dimension by the following five approaches: (i) the coupled Maxwell-Bloch…
TurboGAP is a software package designed for efficient molecular dynamics simulations using Gaussian Approximation Potential (GAP) machine-learning interatomic potentials (MLIP). In this work, we enhance the capabilities of TurboGAP for…
We propose an efficient nonlinear readout scheme for entangled non-Gaussian spin states (ENGSs) based on the intrinsic quasi-cyclic dynamics of interacting spin-1/2 systems. We focus on two well-known spin models of twist-and-turn (TNT) and…
Bayesian inference with stochastic models is often difficult because their likelihood functions involve high-dimensional integrals. Approximate Bayesian Computation (ABC) avoids evaluating the likelihood function and instead infers model…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems. The intersecting potential energy surfaces of…
Approximate Bayesian computation (ABC) is a powerful and elegant framework for performing inference in simulation-based models. However, due to the difficulty in scaling likelihood estimates, ABC remains useful for relatively…
Quenching a quantum system involves three basic ingredients: the initial phase, the post-quench target phase, and the non-equilibrium dynamics which carries the information of the former two. Here we propose a dynamical theory to…
Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed…
Temperature-accelerated sliced sampling (TASS) is a well-established enhanced sampling method that facilitates exhaustive exploration of high-dimensional collective variable (CV) space through directed sampling employing a combination of…
In this paper, we study the fast and noise-resistant population transfer, quantum entangled states preparation, and quantum entangled states' transition by constructing the shortcuts to adiabatic passage (STAP) for multiparticle based on…
We derive a non-equilibrium finite-temperature kinetic theory for a binary mixture of two interacting atomic Bose-Einstein condensates and use it to explore the degree of hydrodynamicity attainable in realistic experimental geometries.…
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest, fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against exact quantum-many-body techniques by studying real-time dynamics in…
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…
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented…
We report on recent progress in the physical and numerical modeling of compressible two-phase flows that involve phase transition between the liquid and gaseous state of the fluid. The high-speed dynamics of cavitation bubbles is studied in…
Inelastic collisions occur in Bose-Einstein condensates, in some cases, producing particle loss in the system. Nevertheless, these processes have not been studied in the case when particles do not escape the trap. We show that such…
We derive Ehrenfest like equations for the coupled Gross Pitaevskii equations (CGPE) which describe the dynamics of the binary Bose-Einstein condensate (BBEC) both in the free particle regime and in the regime where condensate is well…
The dynamics in a confined turbulent convection flow is dominated by multiple long-lived macroscopic circulation states, which are visited subsequently by the system in a Markov-type hopping process. In the present work, we analyze the…