Related papers: Ehrenfest dynamics accelerated with SPEED
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
We propose a method using reduced size of Hilbert space to describe an electron dynamics in molecule and aggregate based on our previous theoretical scheme [ T. Yonehara and T. Nakajima, J. Chem. Phys. \textbf{147}, 074110 (2017) ]. The…
The eigenvalue of a non-Hermitian Hamiltonian often forms a self-intersecting Riemann surface, leading to a unique mode conversion phenomenon when the Hamiltonian evolves along certain loop paths around an exceptional point (EP). However,…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
The possibility to apply phase-space methods to many-body interacting systems might provide accurate descriptions of correlations with a reduced numerical cost. For instance, the so--called stochastic mean-field phase-space approach, where…
We present an embedding approach based on localized basis functions which permits an efficient application of the dynamical mean field theory (DMFT) to inhomogeneous correlated materials, such as semi-infinite surfaces and heterostructures.…
Current optical flow methods exploit the stable appearance of frame (or RGB) data to establish robust correspondences across time. Event cameras, on the other hand, provide high-temporal-resolution motion cues and excel in challenging…
Photo-induced excited-state energy transfer (EET) processes play an important role in the solar energy conversions. The phenylene ethynylene (PE) dendrimers display great potential in improving the efficiency of solar cells, because of…
Context: Thermal conductivity provides important contributions to the energy evolution of the upper solar atmosphere, behaving as a non-linear concentration-dependent diffusion equation. Recently, different methods have been offered as…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
Diffusion models achieve state-of-the-art generative performance but suffer from high computational costs during inference due to the repeated evaluation of a heavy neural network. In this work, we propose Dual-Rate Diffusion, a method to…
Calculating portions of eigenvalues and eigenvectors of matrices or matrix pencils has many applications. An approach to this calculation for Hermitian problems based on a density matrix has been proposed in 2009 and a software package…
We derive new equations using the mixed-frame approach for one- and two-dimensional (axisymmetric) time-dependent radiation transport and the associated couplings with matter. Our formulation is multi-group and multi-angle and includes…
Ground state energy estimation in physical, chemical, and materials sciences is one of the most promising applications of quantum computing. In this work, we introduce a new hybrid approach that finds the eigenenergies by collecting…
We present a simple method to expedite simulation of quantum wave-packet dynamics by more than a factor of $2$ with the Strang split-operator propagation. Dynamics of quantum wave-packets are often evaluated using the the \emph{Strang}…
A framework for performing event-driven, adaptive time step simulations of systems of rigid bodies interacting under stepped or terraced potentials in which the potential energy is only allowed to have discrete values is outlined. The…
Sediment transport over an erodible sediment bed is studied by particle resolved simulations with a hybrid parallel approach. To overcome the challenges of load imbalance in the traditional domain decomposition method when encountering…
Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…
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…