Related papers: Time-dependent complete-active-space self-consiste…
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully…
Multielectron tunneling ionization creates ionic coherence crucial for lasing and driving electron motion in molecules. While tunneling is well understood as a single active electron process, less emphasis has been placed on theoretical…
Systematic investigations of the electric dipole (E1) modes of excitation are performed using the canonical-basis time-dependent Hartree-Fock-Bogoliubov (Cb-TDHFB) theory. The Cb-TDHFB is able to describe dynamical pairing correlations in…
Theoretical approaches to the photoionization of few-electron atoms are discussed. These include nonequilibrium Greens functions and wave function based approaches. In particular, the Multiconfiguration Time-Dependent Hartree-Fock method is…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
Time-dependent Hartree--Fock (TDHF) method has been applied to various low-energy nuclear reactions, such as fusion, fission, and multinucleon transfer reactions. In this Mini Review, we summarize recent attempts to bridge a microscopic…
We theoretically investigate an electric-field-driven system of charged spheres as a primitive model of concentrated electrolytes under an applied electric field. First, we provide a unified formulation for the stochastic charge and density…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
The evolution of Bose-Einstein condensates is amply described by the time-dependent Gross-Pitaevskii mean-field theory which assumes all bosons to reside in a single time-dependent one-particle state throughout the propagation process. In…
We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a…
Ab initio modeling of dynamic structure factors (DSF) and related density response properties in the warm dense matter (WDM) regime is a challenging computational task. The DSF, convolved with a probing X-ray beam and instrument function,…
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…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
We introduce a microscopic approach for calculating the excitation energies of systems formed during heavy-ion collisions. The method is based on time-dependent Hartree-Fock (TDHF) theory and allows the study of the excitation energy as a…
The time-dependent Schrodinger equation (TDSE) is usually treated in real space in the textbook. However, it makes the numerical simulations of strong-field processes difficult due to the wide dispersion and fast oscillation of the electron…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
The development of a novel exact two-component (X2C) scheme with the inclusion of the picture-change correction for the fluctuation potential, the X2Ccorr scheme, is reported, hereby establishing a hierarchy of X2C schemes with systematic…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
Attosecond dynamics in strong-field tunnel ionization are encoded in intricate holographic patterns in the photoelectron momentum distributions (PMDs). These patterns show the interference between two or more superposed quantum electron…