Related papers: Time-dependent multiconfiguration self-consistent-…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
We introduce the time-dependent restricted active space Configuration Interaction method to solve the time-dependent Schr\"odinger equation for many-electron atoms, and particularly apply it to the treatment of photoionization processes in…
We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space…
We investigate the dynamics of a two-mode laser system by extending the two-mode Tavis-Cummings model with dissipative channels and incoherent pumping and by applying the mean-field approximation in the thermodynamic limit. To this end we…
Accurately resolving many-body satellite features in molecular core-level spectra requires theoretical approaches that capture electron correlation both efficiently and systematically. The recently developed time-dependent double…
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…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
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…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
We present a higher-order extension of the dual cell method for the time-domain Maxwell equations in three spatial dimensions. The approach builds upon a variational reinterpretation of the Finite Integration Technique on dual meshes and…
Steady-state observables, such as occupation numbers and currents, are crucial experimental signatures in open quantum systems. The time-convolutionless (TCL) master equation, which is both exact and time-local, is an ideal candidate for…
An implementation of the generalized time-dependent generator coordinated method (TD-GCM) is developed, that can be applied to the dynamics of small- and large-amplitude collective motion of atomic nuclei. Both the generator states and…
In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this…
In this work, a derivation and implementation of the relativistic time-dependent configuration interaction singles (RTDCIS) method is presented. Various observables for krypton and xenon atoms obtained by RTDCIS are compared with…
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…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
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…
In this paper, we introduce an algorithm designed to address the problem of time-optimal formation reshaping in three-dimensional environments while preventing collisions between agents. The utility of the proposed approach is particularly…
A dynamic mode decomposition (DMD) based reduced-order model (ROM) is developed for tracking, detection, and prediction of kinetic plasma behavior. DMD is applied to the high-fidelity kinetic plasma model based on the electromagnetic…
The constraint coordinate-momentum \textit{phase space} (CPS) has recently been developed to study nonadiabatic dynamics in gas-phase and condensed-phase molecular systems. Although the CPS formulation is exact for describing the discrete…