Related papers: Projected Hartree-Fock Theory
We review the prediction of fission properties of super-heavy elements (SHE) by self-consistent mean-field models thereby concentrating on the widely used Skyrme-Hartree-Fock (SHF) approach. We explain briefly the theoretical tools: the SHF…
We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations…
This thesis report deals with the 1D Hubbard model and the quantum objects that diagonalize the normal ordered Hubbard hamiltonian, among those the so called PseudoFermions (PFs). These PFs have no residual energy interactions, are eta-spin…
In this work, the phase function method (PFM) is employed for the first time to explicitly construct scattering wavefunctions for the $\alpha\alpha$ system using a single-term Morse potential. Unlike earlier PFM-based studies that primarily…
Time-dependent Hartree-Fock (TDHF) theory has achieved a remarkable success in describing and understanding nuclear many-body dynamics from nucleons' degrees of freedom. We here report our investigation of multinucleon transfer (MNT)…
Calculation of statistical properties of nuclei in a finite-temperature mean-field theory requires projection onto good particle number, since the theory is formulated in the grand canonical ensemble. This projection is usually carried out…
In his monograph Chebyshev and Fourier Spectral Methods, John Boyd claimed that, regarding Fourier spectral methods for solving differential equations, ``[t]he virtues of the Fast Fourier Transform will continue to improve as the relentless…
The Dirac-Fock (DF) model replaces the Hartree-Fock (HF) approximation in quantum chemistry when relativistic effects cannot be neglected. Since the Dirac operator is not bounded from below, the notion of ground state is problematic in this…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
We present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…
We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…
We propose a method for calculating the nucleon form factors (FFs) of $G$-parity-even operators by combining Chiral Effective Field Theory ($\chi$EFT) and dispersion analysis. The FFs are expressed as dispersive integrals over the two-pion…
Ergodicity breaking in isolated systems has emerged as an important frontier in the study of quantum many-body physics. While generic Hamiltonians are expected to obey the eigenstate thermalization hypothesis (ETH), recent studies on…
The numerical solution of the recently formulated number-projected Hartree-Fock-Bogoliubov equations is studied in an exactly soluble cranked-deformed shell model Hamiltonian. It is found that the solution of these number-projected…
We carry out state-of-the-art optimization of a nuclear energy density of Skyrme type in the framework of the Hartree-Fock-Bogoliubov (HFB) theory. The particle-hole and particle-particle channels are optimized simultaneously, and the…
The systematic data set on isotopic effects in spectator fragmentation collected recently at the GSI laboratory permits the investigation of the N/Z dependence of the nuclear caloric curve which is of interest in several respects. In…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…