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

The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…

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…

We present a grid-based implementation of the time-dependent configuration-interaction singles method suitable for computing the strong-field ionization of small gas-phase molecules. After outlining the general equations of motion used in…

We analyze the two-dimensional momentum distribution of electrons ionized by few-cycle laser pulses in the transition regime from multiphoton absorption to tunneling by solving the time-dependent Schr\"odinger equation and by a…

Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT…

Two-color laser fields offer significantly enhanced control over electron excitation dynamics under ultrashort intense laser pulses compared to monochromatic fields. However, their strong nonlinearity necessitates computationally expensive…

Time Series Forecasting (TSF) faces persistent challenges in modeling intricate temporal dependencies across different scales. Despite recent advances leveraging different decomposition operations and novel architectures based on CNN, MLP…

We studied time-dependent features of high-frequency fluorescent radiation from a two-level quantum system with broken inversion spatial symmetry. The system in question was modelled after a one-electron two-level asymmetric polar…

We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…

We demonstrate a simple method by which time-dependent interactions can be exploited to improve self-assembly in colloidal systems. We apply this method to two systems: a model colloid with short-ranged attractive potentials that undergoes…

We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…

We study a multi-determinant approach to the time evolution of the nuclear wave functions (TDMD). We employ the Dirac variational principle and use as anzatz for the nuclear wave-function a linear combination of Slater determinants and…

We consider a charged particle which is driven by a time-dependent flux threading a circular ring system. Various approaches including classical treatment, Fourier expansion method, time-evolution method, and Lewis-Riesenfeld method are…

Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally requires solving the full dynamics of the…

We apply the time-convolutionless (TCL) projection operator technique to the model of a central spin which is coupled to a spin bath via nonuniform Heisenberg interaction. The second-order results of the TCL method for the coherences and…

Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…

Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely used to gain insight into the electronic and chemical…

We investigate plasmon-assisted photoelectron emission using a one-dimensional time-dependent density-functional theory (TDDFT) model. Photoelectron spectra are computed with the time-dependent surface-flux (t-SURFF) method. In addition to…

Diffusion based generative models have achieved unprecedented fidelity in synthesizing high dimensional data, yet the theoretical mechanisms governing multimodal generation remain poorly understood. Here, we present a theoretical framework…

Transformer-based and MLP-based methods have emerged as leading approaches in time series forecasting (TSF). While Transformer-based methods excel in capturing long-range dependencies, they suffer from high computational complexities and…