Related papers: Improved sampling and validation of frozen Gaussia…
We propose a general framework for a hybrid continuous-discrete algorithm that integrates continuous-time deterministic dynamics with Metropolis-Hastings steps to combine search dynamics with and without detailed balance. Our purpose is to…
In recent years, there has been considerable interest in designing stochastic first-order algorithms to tackle finite-sum smooth minimax problems. To obtain the gradient estimates, one typically relies on the uniform…
The electronic structure calculations remain a major bottleneck in ab initio nonadiabatic molecular dynamics. We develop an efficient TDDFT-based FSSH implementation in the GPU4PySCF package for medium-sized molecular systems. Our approach…
We propose a deep learning algorithm for seismic interface and pocket detection with neural networks trained by synthetic high-frequency displacement data efficiently generated by the frozen Gaussian approximation (FGA). In seismic imaging…
In this paper, we propose a novel Gaussian process-based moving horizon estimation (MHE) framework for unknown nonlinear systems. On the one hand, we approximate the system dynamics by the posterior means of the learned Gaussian processes…
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity of the problem, we predict the long-time limits of the…
Non-adiabatic transitions in multilevel systems appear in various fields of physics, but it is not easy to analyze their dynamics in general. In this paper, we propose to extend the adiabatic impulse approximation to multilevel systems.…
As a counterpoint to recent numerical methods for crystal surface evolution, which agree well with microscopic dynamics but suffer from significant stiffness that prevents simulation on fine spatial grids, we develop a new numerical method…
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…
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are the tensor product states of the adiabatic electronic states…
We introduce a new update algorithm for exclusion processes, more suitable for the modeling of pedestrian traffic. Pedestrians are modeled as hard-core particles hopping on a discrete lattice, and are updated in a fixed order, determined by…
A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, [Ha, Lee, Min, J. Phys. Chem. Lett. 9, 1097 (2018)] introduces an additional term in the electronic equation of surface-hopping, which couples…
In this paper, we introduce the Floquet Ehrenfest and Floquet surface hopping approaches to study the nonadiabatic dynamics in the laser-dressed solid systems. We demonstrate that these two approaches can be formulated in both real and…
We study sampling problems associated with potentials that lack smoothness. The potentials can be either convex or non-convex. Departing from the standard smooth setting, the potentials are only assumed to be weakly smooth or non-smooth, or…
We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid-structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation-dissipation…
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…
The Shallow Ice Approximation (SIA) model on strong form is commonly used for inferring the flow dynamics of grounded ice sheets. The solution to the SIA model is a closed-form expression for the velocity field. When that velocity field is…
An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…
This note is concerned with accurate and computationally efficient approximations of moments of Gaussian random variables passed through sigmoid or softmax mappings. These approximations are semi-analytical (i.e. they involve the numerical…
We propose the frozen Gaussian approximation for computation of high frequency wave propagation. This method approximates the solution to the wave equation by an integral representation. It provides a highly efficient computational tool…