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We present an approximate semiclassical (SC) framework for mixed quantized dynamics in Wigner phase space in a two-part series. In the first article, we introduced the Adiabatic Hybrid Wigner Dynamics (AHWD) method that allows for a few…
Incorporating molecular-scale effects in the description of contact line motion is essential for accurately capturing all sources of energy dissipation in wetting dynamics. This holds particularly true in the cases where contact line…
Tingkat kompleksitas dari program simulasi dinamika molekular membutuhkan mesin pemroses dengan kemampuan yang sangat besar. Mesin-mesin paralel terbukti memiliki potensi untuk menjawab tantangan komputasi ini. Untuk memanfaatkan potensi…
Magnetically trapped neutral atoms can be cooled with the evaporation technique. This is typically done by using a radiofrequency (rf) field that adiabatically couples trapped and untrapped internal atomic states for atoms with kinetic…
Field emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying atomic structure evolution, structural deformation, phase transitions, recrystallization as well as electron emission…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
This paper develops a Nearly Autonomous Management and Control (NAMAC) system for advanced reactors. The development process of NAMAC is characterized by a three layer-layer architecture: knowledge base, the Digital Twin (DT) developmental…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Controlling nonlinear effects in micro- and nano-electro-mechanical systems is essential for unlocking their full potential in sensing, signal processing, and frequency control. In this study, we develop a voltage-dependent Hamiltonian…
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
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…
Model predictive control (MPC) has been used widely in power electronics due to its simple concept, fast dynamic response, and good reference tracking. However, it suffers from parametric uncertainties, since it directly relies on the…
We introduce new adaptive artificial anti-diffusion (AAAD) methods for one- and two-dimensional hyperbolic systems of conservation laws. The key idea is to reduce the amount of numerical dissipation present in a given numerical method by…
It is well established that electronic conical intersections (CIs) in molecular systems can be induced by laser light, even in diatomic molecules. The emergence of these light-induced degeneracies leads to strong coupling among electronic,…
We explain the concept of superadiabatic approximations and show how in the context of the Born- Oppenheimer approximation they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula,…
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy evaluation. Recently, we proposed a strategy to combine…
A general-purpose computational homogenization framework is proposed for the nonlinear dynamic analysis of membranes exhibiting complex microscale and/or mesoscale heterogeneity characterized by in-plane periodicity that cannot be…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…