相关论文: An implementation of nuclear many-body wave functi…

We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…

We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…

Calculations of the magnetic hyperfine structure rely on the input of nuclear properties -- nuclear magnetic moments and nuclear magnetization distributions -- as well as quantum electrodynamic (QED) radiative corrections for high-accuracy…

We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…

To perform efficient many-body calculations in the framework of the exact diagonalization of the Hamiltonian one needs an appropriately tailored Fock basis built from the single-particle orbitals. The simplest way to compose the basis is to…

We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…

We present a novel scheme for nuclear structure calculations based on realistic nucleon-nucleon potentials. The essential ingredient is the explicit treatment of the dominant interaction-induced correlations by means of the Unitary…

We present a new method to calculate the total ion-ion interaction potential in terms of building blocks which we refer to as "single-particle interaction potentials". This allows also to compose the separate contributions from neutrons and…

The systematics of one-quasiparticle configurations in neutron-rich Sr, Zr, and Mo odd isotopes is studied within the Hartree-Fock-Bogoliubov plus Equal Filling Approximation method preserving both axial and time reversal symmetries.…

We present a new approach for calculating the nuclear equation of state and compressibility for finite nuclei using the density-constrained Hartree-Fock method.

We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…

In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…

We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input…

Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons $\sigma, \omega, \rho$ and $\pi$ with density-dependent meson-nucleon couplings. The criteria…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…

We apply a variational method devised for the nuclear many--body problem to the 1-dimensional Hubbard--model with nearest neighbor hopping and periodic boundary conditions. The test wave function consist for each state out of a single…

A generating coordinate is introduced into the exchange-correlation functional of density-functional theory (DFT). The many-body wave function is represented as a superposition of Kohn-Sham (KS) Slater determinants arising from different…

This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…

Information on dissipation in the entrance channel of heavy-ion collisions is extracted by macroscopic reduction procedure of Time-Dependent Hartree-Fock theory. The method gives access to a fully microscopic description of the friction…