Related papers: Time-dependent complete-active-space self-consiste…

Hamiltonian and Schrodinger evolution equations on finite-dimensional projective space are analyzed in detail. Hartree-Fock (HF) manifold is introduced as a submanifold of many electron projective space of states. Evolution equations, exact…

The exactly solvable quantum many-particle model with harmonic one- and two-particle interaction terms is extended to include time-dependency. We show that when the external trap potential and finite-range interparticle interaction have a…

Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…

We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed…

We present an approach for in situ dynamic four-dimensional (4D=3D space + 1D time) laser induced strong field ionization tomography, particularly suited for measuring far-from-equilibrium systems, such as supersonic and hypersonic pulsed…

This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…

Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of…

The paper presents results and discussion of electron dynamics in molecules in which intense ultrafast pulse drives multiphoton ionization, high harmonic generation, and charge resonance due to the Rabbi flopping in the regime of Charge…

We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…

Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…

We present a time-dependent framework that combines a hybrid Gaussian-FEDVR basis with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal…

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 implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…

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…

A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…

Helicon plasma sources play a central role in applications ranging from material treatment to space propulsion and fusion, yet the physical processes governing their ignition, transient ionization, and mode evolution remain incompletely…

A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…

We investigate the multielectron effects on high-harmonic generation from solid-state materials using the time-dependent Hartree-Fock theory. We find qualitative change in harmonic spectra, in particular, multiple-plateau formation at…

A Gaussian operator representation for the many body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett, v93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this…