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

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

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…

We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…

The time-dependence of multi-point observable correlation functions are essential quantities in analysis and simulation of quantum dynamics. Open quantum systems approaches utilize two-point correlations to describe the influence of an…

Diffusion models achieve remarkable success in processing images and text, and have been extended to special domains such as time series forecasting (TSF). Existing diffusion-based approaches for TSF primarily focus on modeling…

We propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS) method [Phys. Rev. A 74, 043420 (2006)], one of the powerful ab initio methods to investigate electron dynamics…

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…

Recent works have shown the potential of diffusion models in computer vision and natural language processing. Apart from the classical supervised learning fields, diffusion models have also shown strong competitiveness in reinforcement…

In this work, we present a time-dependent (TD) selected configuration interaction method based on our recently-introduced adaptive configuration interaction (ACI). We show that ACI, in either its ground or excited state formalisms, is…

We examine the relation between the recently proposed time-dependent quantum Monte Carlo (TDQMC) method and the principles of stochastic quantization. In both TDQMC and stochastic quantization particle motion obeys stochastic guidance…

The design and optimization of cryogenic propellant storage tanks for NASA's future space missions require fast and accurate predictions of long-term fluid behaviors. Computational fluid dynamics (CFD) techniques are high-fidelity but…

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…

The generalized time-dependent generator coordinate method (TD-GCM) is extended to include pairing correlations. The correlated GCM nuclear wave function is expressed in terms of time-dependent generator states and weight functions. The…

In this study, we develop a steady state and time-dependent exciton diffusion model including singlet and triplet excitons coupled with a modified Poisson and drift-diffusion solver to explain the mechanism of hyper triplet-triplet fusion…

Time-dependent equation-of-motion coupled cluster (TD-EOM-CC) is used to simulate impulsive stimulated x-ray Raman scattering (ISXRS) of ultrashort laser pulses by neon, carbon monoxide, pyrrole, and p-aminophenol. The TD-EOM-CC equations…

We theoretically study high-harmonic generation (HHG) from transition metal elements Mn and Mn$^+$, using full-dimensional, all-electron, first-principles simulations. The HHG spectra calculated with the time-dependent complete-active-space…

The time-dependent surface flux (t-SURFF) method is introduced for computing of strong-field infrared photo-ionization spectra of atoms by numerically solving the time-dependent Schr\"odinger equation on minimal simulation volumes. The…

This study proposes a computationally efficient method for optimizing multi-zone thermostatically controlled loads (TCLs) by leveraging dimensionality reduction through an auto-encoder. We develop a multi-task learning framework to jointly…

The $4d \to 3p$ x-ray transitions in Cu- and Ni-like tungsten ions have been studied theoretically. The multiconfiguration Dirac-Hartree-Fock (MCDHF) method and the large-scale relativistic configuration-interaction (CI) method have been…

The first 52 fs of a time evolution of the electron density in OCS after an interaction with an intense sub 10 fs laser pulse are studied using the time-dependent density functional theory. The nuclear motion in this linear trimer is…