相关论文: AMD + HF model and its application to Be isotopes

Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…

We present a new approach for calculating the nuclear equation of state and compressibility for finite nuclei using the density-constrained Hartree-Fock method.

The Hartree-Fock equation admits homogeneous states that model infinitely many particles at equilibrium. We prove their asymptotic stability in large dimensions, under assumptions on the linearised operator. Perturbations are moreover…

The Dirac-Hartree-Fock plus many-body perturbation theory (DHF+MBPT) method has been used to calculate hyperfine structure constants for Fr. Calculated hyperfine structure anomaly for hydrogen-like ion has been shown to be in good agreement…

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 spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…

It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…

We show that the lowest-energy solution of the Hartree-Fock-Bogoliubov (HFB) equation has the even particle-number parity as long as the time-reversal symmetry is conserved in the HFB Hamiltonian without null eigenvalues. Based on this…

Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…

A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…

We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…

We present a detailed formalism of the microscopic particle-rotor model for hypernuclear low-lying states based on a covariant density functional theory. In this method, the hypernuclear states are constructed by coupling a hyperon to…

Starting from realistic nuclear forces, the chiral N$^3$LO and JISP16, we have applied many-body perturbation theory (MBPT) to the structure of closed-shell nuclei, $^4$He and $^{16}$O. The two-body N$^3$LO interaction is softened by a…

We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…

The one-dimensional harmonic oscillator in a box problem is used to introduce the concept of a mixed-mode shell-model scheme. The method combines low-lying ``pure mode'' states of a system to achieve a better description in situations where…

By simulating the real-time multielectron wavefunction with the multi-configurational time-dependent Hartree-Fock (MCTDHF) approach, we conduct an \textit{ab initio} study of the single-photon ionization process of a body-fixed water…

Multicluster models consider that the nucleons can be moving around different centers in the nuclei. These models have been widely used to describe light nuclei but always considering that the mean field is composed of isotropic harmonic…

Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…

Recent progress in nanoscale quantum optics and superconducting qubits has made the creation of strongly correlated, and even topologically ordered, states of photons a real possibility. Many of these states are gapped and exhibit anyon…

We propose a novel cooling scheme for realising single photon sideband cooling on particles trapped in a state-dependent optical potential. We develop a master rate equation from an ab-initio model and find that in experimentally feasible…