相关论文: AMD + HF model and its application to Be isotopes
It is known for quite some time that approximate density functional (ADF) theories fail disastrously when describing the dis-sociative symmetric radical cations R2+. Considering this dissociation limit, previous work has shown that…
Background: Computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling,…
The interpretation of future precise experiments on atomic parity violation in terms of parameters of the Standard Model could be hampered by uncertainties in the atomic and nuclear structure. While the former can be overcome by measurement…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…
The microscopic origin of the $^{229m}$Th isomer and its possible manifestation also in neighboring nuclei is explored within a selfconsistent Skyrme Hartree-Fock plus Bardeen-Cooper-Schrieffer approach. By using the well established SIII…
In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born-Oppenheimer Nuclear-electronic orbital (NEO) methodology are…
Several models of level densities exist and they often make simplified assumptions regarding the overall behavior of the total level densities (LD) and the intrinsic spin and parity distributions of the excited states. Normally, such LD…
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…
We apply Projected Hartree-Fock theory (PHF) for approximating ground states of Heisenberg spin clusters. Spin-rotational, point-group and complex-conjugation symmetry are variationally restored from a broken-symmetry mean-field reference,…
The richness of phenomena occurring in heavy-ion collisions calls for microscopic approaches where the motion of each nucleon is treated quantum mechanically. The most popular microscopic approach for low-energy collisions between atomic…
In this paper, we investigate the ground state of two-dimensional disordered cylinders which contain spinless, interacting electrons using the Hartree-Fock approximation. Calculations of the deviation of the polarization from uniformity…
The quasi-particle energy spectrum of the Hartree-Fock-Bogoliubov (HFB) equations contains discrete bound states, resonances, and non-resonant continuum states. We study the structure of the unbound quasi-particle spectrum of weakly bound…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
We propose a method to optimize the multi-Slater determinants of the antisymmetrized molecular dynamics (AMD) in the linear combination form and apply it to the neutron-rich $^{10}$Be nucleus. The individual Slater determinants and their…
Symplectic symmetry approach to clustering (SSAC) in atomic nuclei, recently proposed, is modified and further developed in more detail. It is firstly applied to the light two-cluster $^{20}$Ne + $\alpha$ system of $^{24}$Mg, the latter…