Related papers: A Size-Consistent Multi-State Mapping Approach to …
We propose a method to sample stationary properties of solutions of stochastic differential equations, which is accurate and efficient if there are rarely visited regions or rare transitions between distinct regions of the state space. The…
We fully generalize a previously-developed computational geometry tool [1] to perform large-scale simulations of arbitrary two-dimensional faceted surfaces $z = h(x,y)$. Our method uses a three-component facet/edge/junction storage model,…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
The mapping approach addresses the mismatch between the continuous nuclear phase space and discrete electronic states by creating an extended, fully continuous phase space using a set of harmonic oscillators to encode the populations and…
This work deals with the integration of nonsmooth flexible multibody systems with impacts and dry friction. We develop a framework which improves a non-impulsive trajectory of state variables by impulsive correction after each time-step if…
The paper addresses state estimation for discrete-time systems with binary (threshold) measurements by following a Maximum A posteriori Probability (MAP) approach and exploiting a Moving Horizon (MH) approximation of the MAP cost-function.…
The Equation-Free approach to efficient multiscale numerical computation marries trusted micro-scale simulations to a framework for numerical macro-scale reduction -- the patch dynamics scheme. A recent novel patch scheme empowered the…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
We propose two new Bayesian smoothing methods for general state-space models with unknown parameters. The first approach is based on the particle learning and smoothing algorithm, but with an adjustment in the backward resampling weights.…
The smoothed particle hydrodynamics (SPH) method has been increasingly used to study fluid problems in recent years; but its computational cost can be high if high resolution is required. In this study, an adaptive resolution method based…
Pure-state manifestations of geometric phase are well established and have found applications across essentially all branches of physics, yet their generalization to mixed-state regimes remains largely unexplored experimentally. The Uhlmann…
We report the development of programs for on-the-fly surface hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces computed by multistate multireference perturbation theory (XMS-CASPT2) with full…
We introduce Lazy-DaSH, an improvement over the recent state of the art multi-robot task and motion planning method DaSH, which scales to more than double the number of robots and objects compared to the original method and achieves an…
We present new algorithms for computing and approximating bisimulation metrics in Markov Decision Processes (MDPs). Bisimulation metrics are an elegant formalism that capture behavioral equivalence between states and provide strong…
We propose a harmonic surface mapping algorithm (HSMA) for electrostatic pairwise sums of an infinite number of image charges. The images are induced by point sources within a box due to a specific boundary condition which can be…
This work presents a new multiphase SPH model that includes the shifting algorithm and a variable smoothing length formalism to simulate multi-phase flows with accuracy and proper interphase management. The implementation was performed in…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
The ability to generate samples of the random effects from their conditional distributions is fundamental for inference in mixed effects models. Random walk Metropolis is widely used to conduct such sampling, but such a method can converge…