Related papers: A Size-Consistent Multi-State Mapping Approach to …
State machine formalisms equipped with hierarchy and parallelism allow to compactly model complex system behaviours. Such models can then be transformed into executable code or inputs for model-based testing and verification techniques.…
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
This report presents three Moving Horizon Estimation (MHE) methods for discrete-time partitioned linear systems, i.e. systems decomposed into coupled subsystems with non-overlapping states. The MHE approach is used due to its capability of…
The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the Surface Hopping including ARbitrary Couplings (Sharc) method, intersystem crossing processes…
A surface moving mesh method is presented for general surfaces with or without explicit parameterization. The method can be viewed as a nontrivial extension of the moving mesh partial differential equation method that has been developed for…
Simulating physical problems involving multi-time scale coupling is challenging due to the need of solving these multi-time scale processes simultaneously. In response to this challenge, this paper proposed an explicit multi-time step…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
Ring Polymer Surface-Hopping (RPSH) has been recently introduced as a well-tailored method for incorporating nuclear quantum effects (NQEs), such as zero-point energy and tunneling, into non-adiabatic molecular dynamics simulations. The…
Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological and technological processes. This paper reviews different…
Nonadiabatic dynamical processes are one of the most important quantum mechanical phenomena in chemical, materials, biological, and environmental molecular systems, where the coupling between different electronic states is either inherent…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulations. The method proceeds by separating phase space into…
Markov state models (MSMs) have become a popular approach for investigating the conformational dynamics of proteins and other biomolecules. MSMs are typically built from numerous molecular dynamics simulations by dividing the sampled…
Building on the standard hierarchy of pure states (HOPS) approach, we construct a generalized formulation suitable for open quantum systems interacting with nonstationary Gaussian baths, potentially extending its applicability to…
Systems in contact with an environment provide a ubiquitous challenge in quantum dynamics. Many fascinating phenomena can arise if the coupling is strong, leading to non-Markovian dynamics of the system, or collective, where the environment…
To understand the non-equilibrium relaxation dynamics of a liquid droplet on a switchable substrate the interplay of different length- and time-scales needs to be understood. We present a method to map the microscopic information, resulting…
Non-adiabatic dynamics simulations have become a standard approach to explore photochemical reactions. Such simulations require underlying potential energy surfaces and couplings between them, calculated at a chosen level of theory, yet…
Stochastic nonlinear dynamical systems can undergo rapid transitions relative to the change in their forcing, for example due to the occurrence of multiple equilibrium solutions for a specific interval of parameters. In this paper, we…
Multi-Agent Motion Planning (MAMP) finds various applications in fields such as traffic management, airport operations, and warehouse automation. In many of these environments, differential drive robots are commonly used. These robots have…