Related papers: Linear response calculation using the canonical-ba…
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…
The coordinate space formulation of the Hartree-Fock-Bogoliubov (HFB) method enables self-consistent treatment of mean-field and pairing in weakly bound systems whose properties are affected by the particle continuum space. Of particular…
We investigate the possibility of describing triaxial quadrupole deformations for nuclei close to the two-neutron drip line by the Hartree-Fock Bogoliubov method taking into account resonances in the continuum. We use a Skyrme interaction…
Hartree-Fock-Bogoliubov calculations of hot fission in $^{240}\textrm{Pu}$ have been performed with a newly-implemented code that uses the D1S finite-range effective interaction. The hot-scission line is identified in the…
We construct phenomenologically a relativistic particle-particle channel interaction which suits the gap equation for nuclear matter. This is done by introducing a density-independent momentum-cutoff parameter to the relativistic mean field…
Starting from the adiabatic time-dependent Hartree-Fock approximation (ATDHF), we propose an efficient method to calculate the Thouless-Valatin moments of inertia for the nuclear system. The method is based on the rapid convergence of the…
The time-dependent Hartree-Fock calculation with a full Skyrme energy functional has been carried out on the three-dimensional Cartesian lattice space to study E1 giant dipole resonances (GDR) in light nuclei. The outgoing boundary…
The aim of this work is to extend the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) based on the point-coupling density functionals to odd-$A$ and odd-odd nuclei and examine its applicability by taking odd-$A$ Nd…
We study the computation of canonical bases of sets of univariate relations $(p_1,\ldots,p_m) \in \mathbb{K}[x]^{m}$ such that $p_1 f_1 + \cdots + p_m f_m = 0$; here, the input elements $f_1,\ldots,f_m$ are from a quotient…
We present a fully numerical framework for the optimization of molecule-specific quantum chemical basis functions within the quantics tensor train format using a finite-difference scheme. The optimization is driven by solving the…
We investigate abilities of various linear response based techniques for extracting parameters of antisymmetric Dzyaloshinskii-Moriya (DM) interactions from the first-principles electronic structure calculations. For these purposes, we…
We present exact Hartree-Fock-Bogoliubov calculations with the finite range density dependent Gogny force using a triaxial basis. For the first time, all contributions to the Pairing and Fock Fields arising from the Gogny and Coulomb…
A deformed relativistic Hartree-Bogoliubov (DRHB) model is developed aiming at a proper description of exotic nuclei, particularly deformed ones with large spatial extension. In order to give an adequate description of both the contribution…
A canonical formulation of effective equations describes quantum corrections by the back-reaction of moments on the dynamics of expectation values of a state. As a first step toward an extension to quantum-field theory, these methods are…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
Alchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interactions. Although soft-core modeling is the most common approach,…
Fully kinetic simulations of the Vlasov equation require a careful numerical treatment of phase space advections to ensure accuracy and stability in six dimensions. To test the accuracy of full Vlasov codes, we have developed a surprisingly…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
A multi-configuration mixing approach built on essentially complex, symmetry-projected Hartree-Fock-Bogoliubov (HFB) mean fields is introduced. The mean fields are obtained by variation after projection. The configuration space consists out…