Related papers: The structure of approximate two electron wavefunc…
We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the…
We develop a novel approach to fusion reactions for syntheses of superheavy elements, which combines the time-dependent Hartree-Fock (TDHF) method with a dynamical diffusion model based on the Langevin equation. In this approach, the…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
We present background concepts of the nuclear density functional theory (DFT) and applications of the time-dependent DFT with the Skyrme energy functional for nuclear response functions. Practical methods for numerical applications of the…
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…
The laser-induced fragmentation dynamics of this most fundamental polar molecule HeH$^+$ are measured using an ion beam of helium hydride and an isotopologue at various wavelengths and intensities. In contrast to the prevailing…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
We study dissipation and relaxation processes within the time-dependent Hartree-Fock approach using the Wigner distribution function. On the technical side we present a geometrically unrestricted framework which allows us to calculate the…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schr\"odinger equation as two coupled equations, one for the nuclear wavefunction and one for the conditional electronic…
Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
Fusion cross-sections are computed for the $^{40}$Ca$+^{40}$Ca system over a wide energy range with two microscopic approaches where the only phenomenological input is the Skyrme energy density functional. The first method is based on the…
Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is based on the equations of motion for the so-called natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix. Exact TDRNOT can be…
Multinucleon transfer processes in heavy-ion reactions at energies slightly above the Coulomb barrier are investigated in a fully microscopic framework of the time-dependent Hartree-Fock (TDHF) theory. Transfer probabilities are calculated…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…