相关论文: Implementation of the multiconfiguration time-depe…

We discuss the conservation of angular momentum in nuclear time-dependent Hartree-Fock calculations for a numerical representation of wave functions and potentials on a three-dimensional cartesian grid. Free rotation of a deformed nucleus…

We devise a Hybrid High-Order (HHO) method for highly oscillatory elliptic problems that is capable of handling general meshes. The method hinges on discrete unknowns that are polynomials attached to the faces and cells of a coarse mesh;…

A particle-number projection technique is used to calculate transfer probabilities in the $^{16}$O+$^{208}$Pb reaction below the fusion barrier. The time evolution of the many-body wave function is obtained with the time-dependent…

This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…

We propose an analytical method for the construction of Hartree-Fock phase diagrams for the (fermion) Hubbard model and various generalizations thereof. Such phase diagrams are traditionally constructed numerically, but we argue that, by…

Describing time-dependent many-body systems where correlation effects play an important role remains a major theoretical challenge. In this paper we develop a time-dependent many-body theory that is based on the two-particle reduced density…

We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential…

A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…

We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree-Fock (ROHF), restricted Hartree-Fock (RHF), and…

We present an adaptive multiresolution method for the numerical simulation of ideal magnetohydrodynamics in two space dimensions. The discretization uses a finite volume scheme based on a Cartesian mesh and an explicit compact Rung-Kutta…

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…

Relativistic Hartree-Fock-Bogoliubov (RHFB) theory with density-dependent meson-nucleon couplings is presented. The integro-differential RHFB equations are solved by expanding the different components of the quasi-particle spinors in the…

Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…

An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…

We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the…

This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…

This paper presents a new fast iterative solver for large systems involving kernel matrices. Advantageous aspects of H2 matrix approximations and the multigrid method are hybridized to create the H2-MG algorithm. This combination provides…

Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly-bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star…