Related papers: Time-dependent complete-active-space self-consiste…
Simulating fully kinetic, two-species plasmas is computationally challenging due to the stiff multiscale dynamics of electrons and ions. While enforcing a quasi-neutral time evolution mitigates this stiffness, it requires an electric…
Owing to its numerical simplicity, a two-dimensional two-electron model atom, with each electron moving in one direction, is an ideal system to study non-perturbatively a fully correlated atom exposed to a laser field. Frequently made…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
We present a new formulation of the time-dependent self-interaction correction (TDSIC). It is derived variationally obeying explicitly the constraints on orthonormality of the occupied single-particle orbitals. The thus emerging rather…
Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used class of excited state quantum chemistry methods and is often…
We present a computational study of the laser-driven quantum dynamics of positronium (Ps), PsH, and PsCl at the time-dependent Hartree-Fock level of theory. To eliminate finite-basis effects and to properly capture continuum dynamics, we…
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
We carried out a simulation of heavy ion collision using a time-dependent density functional theory. We call it the canonical-basis time-dependent Hartree-Fock-Bogoliubov theory (Cb-TDHFB) which can describe nuclear dynamics in…
A clear understanding of the mechanisms that control the electron dynamics in strong laser field is still a challenge that requires to be interpreted by advanced theory. Development of accurate theoretical and computational methods, able to…
A phase space theory approach for treating dynamical behaviour of Bose-Einstein condensates applicable to situations such as interferometry with BEC in time-dependent double well potentials is presented. Time-dependent mode functions are…
We consider the dynamics of electrons in combined strong laser and Coulomb fields. Under a timescale separation condition, we reduce this dynamics to a guiding-center framework. More precisely, we derive a hierarchy of models for the…
Accurately characterizing the intensity and duration of strong-field femtosecond pulses within the interaction volume is crucial for attosecond science. However, this remains a major bottleneck, limiting accuracy of the strong-field, and in…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
Taking N2 and O2 as examples, we theoretically study the post-ionization dynamics of molecules in strong laser fields using a density matrix method for open systems, focusing on the effect of ionization-produced coherence on the dynamics of…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…