相关论文: Effective shell model Hamiltonians from density fu…

The electron-phonon interaction plays a crucial role in many fields of physics and chemistry. Nevertheless, its actual calculation by means of modern many-body perturbation theory is weakened by the use of model Hamiltonians that are based…

We construct an effective shell-model interaction for the valence space spanned by single-particle neutron and single-hole proton states in $^{100}$Sn. Starting from chiral nucleon-nucleon and three-nucleon forces and single-reference…

The ground state of a general pairing Hamiltonian for a finite nuclear system is constructed as a product of collective, real, distinct pairs. These are determined sequentially via an iterative variational procedure that resorts to…

The electronic properties of monolayer tin dulsulphide (ML-SnS2), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice…

The configuration interaction approach to nuclear structure uses the effective Hamiltonian in a finite orbital space. The various parts of this Hamiltonian and their interplay are responsible for specific features of physics including the…

In a recent series of papers, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field…

A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…

Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…

We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…

Realistic nucleon-nucleon (NN) interactions, derived within the framework of meson theory or more recently in terms of chiral effective field theory, yield new possibilities for achieving a unified microscopic description of atomic nuclei.…

We analyze a class of mean-field (MF) lattice-fermion Hamiltonians and construct the corresponding grand-canonical density operator for such system. New terms are introduced, which may be interpreted as local fugacities, molecular fields,…

In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We…

Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly…

The shape transitions and shape coexistence in the Ge and Se isotopes are studied within the interacting boson model (IBM) with the microscopic input from the self-consistent mean-field calculation based on the Gogny-D1M energy density…

We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…

Evolution of quadrupole deformations in $sd$ and $pf$ shell nuclei with mass A= 18$\sim$56 is studied by using deformed Skyrme Hartree-Fock (HF) model with pairing correlations. We point out that the quadrupole deformations of the nuclei…

We study the performance of self-consistent mean-field and beyond-mean-field approximations in shell-model valence spaces. In particular, Hartree-Fock-Bogolyubov, particle-number variation after projection and projected generator coordinate…

We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…