相关论文: Time-dependent multiconfiguration self-consistent-…

A multiscale stochastic-deterministic coupling method is proposed to investigate the complex interactions between turbulent and rarefied gas flows within a unified framework. This method intermittently integrates the general synthetic…

Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

We propose the time-delayed transformer (TD-TF), a simplified transformer architecture for data-driven modeling of unsteady spatio-temporal dynamics. TD-TF bridges linear operator-based methods and deep sequence models by showing that a…

Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…

Using a quantum gas setup consisting of a Bose-Einstein condensate strongly coupled to a high-finesse optical cavity by a transverse pump laser, we experimentally observe an instability of a dissipative continuous time crystal (CTC) towards…

We present theoretical calculations of orientation-dependent total ionization yields from the highest occupied molecular orbitals of the oriented OCS molecule by solving the time-dependent Schr\"odinger equation in three dimensions. The…

We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX [A. Scrinzi, Comp. Phys. Comm., 270:108146, 2022.]. The method represents atomic and molecular multi-electron…

A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…

Deep subspace clustering models are vital for applications such as snowmelt detection, sea ice tracking, crop health monitoring, infectious disease modeling, network load prediction, and land-use planning, where multivariate spatiotemporal…

We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…

We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses…

Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…

We investigate the multielectron effects on high-harmonic generation from solid-state materials using the time-dependent Hartree-Fock theory. We find qualitative change in harmonic spectra, in particular, multiple-plateau formation at…

We introduce a method to simulate open quantum many-body dynamics by combining time-dependent variational Monte Carlo (tVMC) with quantum trajectory techniques. Our approach unravels the Lindblad master equation into an ensemble of…

Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…

The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…

We consider a current-biased dc SQUID in the presence of an applied time-dependent bias current or magnetic flux. The phase dynamics of such a Josephson device is equivalent to that of a quantum particle trapped in a $1-$D anharmonic…

We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general…

Lithium-ion batteries exhibit nonlinear voltage dynamics across varying operating conditions and aging states, making accurate modeling essential for estimation, control, and health monitoring. This work compares two data-driven frameworks…