Related papers: Simulating Passage through a Cascade of Conical In…
When the likelihood is analytically unavailable and computationally intractable, approximate Bayesian computation (ABC) has emerged as a widely used methodology for approximate posterior inference; however, it suffers from severe…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
We explore the structure and dynamics of dipolar Bose-Einstein condensates (DBECs) near their threshold for instability. Near this threshold a DBEC may exhibit nontrivial, biconcave density distributions, which are associated with…
Modeling fluid turbulence using a 'skeleton' of coherent structures has traditionally progressed by focusing on a few canonical experiments, such as pipe flow and Taylor-Couette flow. We here consider an alternative canonical experiment,…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
Numerical simulations of turbulent Rayleigh-B\'enard convection in an ideal gas, using either the anelastic approximation or the fully compressible equations, are compared. Theoretically, the anelastic approximation is expected to hold in…
Turbulence is characterised by chaotic dynamics and a high-dimensional state space, which make this phenomenon challenging to predict. However, turbulent flows are often characterised by coherent spatiotemporal structures, such as vortices…
We revisit a two-temperature Nos\'e-Hoover wanderer particle embedded in a two-dimensional periodic 2x2 cell with four smooth repulsive corners at $(x,y) = (\pm 1, \pm 1)$ to explore chaos with anisotropic thermostatting. The model employs…
Molecular transitions -- such as protein folding, allostery, and membrane transport -- are central to biology yet remain notoriously difficult to simulate. Their intrinsic rarity pushes them beyond reach of standard molecular dynamics,…
We show that the adiabatic dynamics of a Bose-Einstein condensate (BEC) in a double well potential can be described in terms of a dark variable resulting from the combination of the population imbalance and the spatial atomic coherence…
We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using…
We present in detail the recently derived ab-initio molecular dynamics (AIMD) formalism [Phys. Rev. Lett. 101 096403 (2008)], which due to its numerical properties, is ideal for simulating the dynamics of systems containing thousands of…
Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Sagnac interferometers with massive particles promise unique advantages in achieving high precision measurements of rotation rates over their optical counterparts. Recent proposals and experiments are exploring non-ballistic Sagnac…
We present a means of studying rare reactive pathways in open quantum systems using Transition Path Theory and ensembles of quantum jump trajectories. This approach allows for elucidation of reactive paths for dissipative, nonadiabatic…
Under a time-dependent perturbation it is common to calculate the transition probability in going from from one eigenstate to another eigenstate of a quantum system. In this work we study the transition in going from a \textit{linear…
We study the dynamics of weakly coupled non-abelian plasmas within the frameworks of classical-statistical lattice gauge-theory and kinetic theory. We focus on a class of systems which are highly occupied, isotropic at all times and…
Quantum computers have the potential to efficiently simulate the dynamics of many interacting quantum particles, a classically intractable task of central importance to fields ranging from chemistry to high-energy physics. However,…
Urban intersections with mixed pedestrian and non-motorized vehicle traffic present complex safety challenges, yet traditional models fail to account for dynamic interactions arising from speed heterogeneity and collision anticipation. This…