Related papers: Time-reversible implementation of MASH for efficie…
Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-standing problem of these methods is their lack of detailed…
A single-step high-order implicit time integration scheme with controllable numerical dissipation at high frequencies is presented for the transient analysis of structural dynamic problems. The amount of numerical dissipation is controlled…
In this paper, we present a new, optimization-based method to exhibit cyclic behavior in non-reversible stochastic processes. While our method is general, it is strongly motivated by discrete simulations of ordinary differential equations…
Molecular dynamics simulations have become essential in many areas of atomistic modelling from drug discovery to materials science. They provide critical atomic-level insights into key dynamical events experiments cannot easily capture.…
A simple discontinuous map is proposed as a generic model for nonlinear dynamical systems. The orbit of the map admits exact solutions for wide regions in parameter space and the method employed (digit manipulation) allows the mathematical…
In this work, we propose an innovative iterative direct sampling method to solve nonlinear elliptic inverse problems from a limited number of pairs of Cauchy data. It extends the original direct sampling method (DSM) by incorporating an…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We show that adaptive time stepping in particle accelerator simulation is an enhancement for certain problems. The new algorithm has been implemented in the OPAL (Object Oriented Parallel Accelerator Library) framework, and is compared to…
Recent advancements in evaluating matrix-exponential functions have opened the doors to the practical use of exponential time-integration methods in numerical weather prediction (NWP). The success of exponential methods in shallow water…
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…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
Nonlinear dynamic models are widely used for characterizing functional forms of processes that govern complex biological pathway systems. Over the past decade, validation and further development of these models became possible due to data…
Strongly interacting electrons in solids are generically described by Hubbardtype models, and the impact of solar light can be modeled by an additional time-dependence. This yields a finite dimensional system of ordinary differential…
We derive a fully computable aposteriori error estimator for a Galerkin finite element solution of the wave equation with explicit leapfrog time-stepping. Our discrete formulation accommodates both time evolving meshes and leapfrog based…
Computational efficiency demands discretised, hierarchically organised, and individually adaptive time-step sizes (known as the block-step scheme) for the time integration of N-body models. However, most existing N-body codes adapt…
Time-reversed evolution has substantial implications in physics, including prominent applications in refocusing of classical waves or spins and fundamental researches such as quantum information scrambling. In quantum metrology, nonlinear…
Mathematical modeling of cardiac function can provide augmented simulation-based diagnosis tool for complementing and extending human understanding of cardiac diseases which represent the most common cause of worldwide death. As the…
Implementing particle-interaction configuration and time integration are performance intensive essentials of particle-based methods. In this paper, a dual-criteria time-stepping method is proposed to improve the computational efficiency of…
This paper introduces a new algorithm to improve the accuracy of numerical phase-averaging in oscillatory, multiscale, differential equations. Phase-averaging is a timestepping method which averages a mapped variable to remove highly…
For plane-wave and many-spiral states of the experimentally based Luo-Rudy 1 model of heart tissue in large (8 cm square) domains, we show that an explicit space-time-adaptive time-integration algorithm can achieve an order of magnitude…