Related papers: Fast and accurate molecular Hartree-Fock with a fi…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
The automated finite element analysis of complex CAD models using boundary-fitted meshes is rife with difficulties. Immersed finite element methods are intrinsically more robust but usually less accurate. In this work, we introduce an…
A simple and efficient interface-fitted mesh generation algorithm is developed in this paper. This algorithm can produce a local anisotropic fitting mixed mesh which consists of both triangles and quadrilaterals near the interface. A new…
Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of…
We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic-oscillator basis. In the new…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We present a very brief description of the Hartree-Fock method in nuclear structure physics, discuss the numerical methods used to solve the self-consistent equations, and analyze the precision and convergence properties of solutions. As an…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
In this paper, we study a fast and linearized finite difference method to solve the nonlinear time-fractional wave equation with multi fractional orders. We first propose a discretization to the multi-term Caputo derivative based on the…
A two-grid scheme based on mixed finite-element approximations to the incompressible Navier-Stokes equations is introduced and analyzed. In the first level the standard mixed finite-element approximation over a coarse mesh is computed. In…
In this work we derive equivalence relations between mimetic finite difference schemes on simplicial grids and modified N\'ed\'elec-Raviart-Thomas finite element methods for model problems in $\mathbf{H}(\operatorname{\mathbf{curl}})$ and…
We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the…
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…
The generation of high harmonics in laser-irradiated light homonuclear diatomics (H2+, N2 and O2) compared to that in atomic counterparts (of nearly identical binding energy) is studied within the velocity gauge version of conventional…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
This paper proposes some efficient and accurate adaptive two-grid (ATG) finite element algorithms for linear and nonlinear partial differential equations (PDEs). The main idea of these algorithms is to utilize the solutions on the $k$-th…
A new fast multipole formulation for solving elliptic difference equations on unbounded domains and its parallel implementation are presented. These difference equations can arise directly in the description of physical systems, e.g.…
We describe the new version (v1.75r) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the Cartesian deformed harmonic-oscillator basis. Three minor errors that went undetected in the previous version have been…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…