We study the effect of the density dependence of the scalar and the vector part of the nucleonic self-energy in Relativistic Quantum Molecular Dynamics (RQMD) on observables like the transversal flow and the rapidity distribution. The stability of nuclei in RQMD is greatly improved if the density dependence is included in the self-energies compared to a calculation assuming always saturation de...

We propose a new mean-field-type framework which can treat the strong correlation induced by the tensor force. To treat the tensor correlation we break the charge and parity symmetries of a single-particle state and restore these symmetries of the total system by the projection method. We perform the charge and parity projections before variation and obtain a Hartree-Fock-like equation, which i...

Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density m...

This paper presents the formulation and numerical implementation of a self-consistent treatment of orbitaldependent exchange-correlation functionals within the projector-augmented-wave method of Blöchl [Phys. Rev. B 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure,...

We present a method for obtaining outer-valence quasiparticle excitation energies from a density-functional-theory-based calculation, with an accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a range-separated hybrid density functional, with an asymptotically exact and short-range fractional Fock exchange. The functional contains...

The simplest variational method for treating electronic excited states, configuration interaction with single excitations (CIS), has been interfaced with the effective fragment potential (EFP) method to provide an effective and computationally efficient approach for studying the qualitative effects of solvents on the electronic spectra of molecules. Three different approaches for interfacing a ...

To assess the separation of dynamic and nondynamic correlations and orbital choice, we calculate the molecular structure and harmonic vibrational frequencies of ozone with the recently developed tailored coupled cluster singles and doubles method (TCCSD). We employ the Hartree-Fock and complete active space (CAS) self-consistent field (SCF) orbitals to perform TCCSD calculations. When using the...

In this article we give an introduction to the Fock quantization of the Maxwell field. At the classical level, we treat the theory in both the covariant and canonical phase space formalisms. The approach is general since we consider arbitrary (globally-hyperbolic) space-times. The Fock quantization is shown to be equivalent to the definition of a complex structure on the classical phase space. ...

The first results of a new three-dimensional, finite temperature Skyrme-Hartree-Fock+BCS study of the properties of inhomogeneous nuclear matter at densities and temperatures leading to the transition to uniform nuclear matter are presented. A constraint is placed on the two independent components of the quadrupole moment in order to self-consistently explore the shape phase space of nuclear co...

We present a fully self-consistent and relativistic calculation of the nucleon mean free path in nuclear matter and finite nuclei. Starting from the Bonn potential, the Dirac-Brueckner-Hartree-Fock results for nuclear matter are parametrized in terms of an effective σ-ω Lagrangian suitable for the relativistic density-dependent Hartree-Fock (RDHF) approximation. The nucleon mean free path in nu...