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

Most {\em ab initio} calculations on fullerene molecules have been carried out based on the paradigm of the H\"uckel model. This is consistent with the restricted nature of the independent-particle model underlying such calculations, even…

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

We consider the Fermi polaron problem at zero temperature, where a single impurity interacts with non-interacting host fermions. We approach the problem starting with a Frohlich-like Hamiltonian where the impurity is described with…

The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…

Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree-Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave…

We present an extension of our one-body M{\o}ller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to…

We introduce a local-scaling point transformation to allow for modifying the asymptotic properties of the deformed three-dimensional Cartesian harmonic oscillator wave functions. The resulting single-particle bases are very well suited for…

We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…

This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…

In this paper, we investigate vectorial standing waves with prescribed mass for the Hartree-Fock type system (HF system) with the double coupled feature. Such system is viewed as an approximation of the Coulomb system with two particles…

We consider two-dimensional (2D) localized vortical modes in the three-wave system with the quadratic ($\chi ^{(2)}$) nonlinearity, alias nondegenerate second-harmonic-generating system, guided by the isotropic harmonic-oscillator (HO)…

The electronic structure of the ground and some excited states of neutral atoms with the nuclear charge numbers $1\leq Z \leq 10$ and their single positive ions are investigated by means of our 2D mesh Hartree-Fock method for strong…

Atomic quadrupole moments and hyperfine constants of the metastable $^2 D_{3/2, 5/2}$ states of Ca$^+$, Sr$^+$, Ba$^+$, Yb$^+$, and Hg$^+$ are calculated by the multiconfiguration Dirac-Hartree-Fock and relativistic…

We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…

The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…

In two previous papers, the Kerman-Klein-Donau-Frauendorf (KKDF) model was used to study rotational bands of odd deformed nuclei. Here we describe backbending for odd nuclei using the same model. The backbending in the neighboring even…

One can obtain very large classes of horizonless microstate geometries corresponding to near-extremal black holes by placing probe supertubes whose action has metastable minima inside certain supersymmetric bubbling solutions. We show that…

We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…

We extend our analysis of two electrons on a sphere [Phys. Rev. A {\bf 79}, 062517 (2009); Phys. Rev. Lett. {\bf 103}, 123008 (2009)] to electrons on concentric spheres with different radii. The strengths and weaknesses of several…

An equation of motion phonon method, developed for even nuclei and recently extended to odd systems with a valence particle, is formulated in the hole-phonon coupling scheme and applied to A=15 and A=21 isobars with a valence hole. The…