相关论文: An implementation of nuclear many-body wave functi…
We consider here variational solutions in the Hartree-Fock approximation upon breaking time reversal and axial symmetries. When decomposed on axial harmonic oscillator functions, the corresponding single particle triaxial eigenstates as…
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common framework for methods beyond semilocal density-functional theory,…
These lecture notes are addressed to PhD student and/or researchers who want a general overview of microscopic approaches based on mean-field and applied to nuclear dynamics. Our goal is to provide a good description of low energy heavy-ion…
We adopt the Hartree-Fock (HF) method in the proton-neutron-$\Lambda$ (p-n-$\Lambda$) formalism and the nucleon-$\Lambda$ Tamm-Dancoff Approximation (N$\Lambda$ TDA) to study the energy spectra of medium-mass hypernuclei. The formalism is…
Numerical difficulties associated with computing matrix elements of operators between Hartree-Fock-Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for decades. The problem arises from divisions by…
Ground state energies and decay widths of particle unstable nuclei are calculated within the Hartree-Fock approximation by performing a complex scaling of the many-body Hamiltonian. Through this transformation, the wave functions of the…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
Symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations are derived using the variational ansatz for the generalized one-body density-matrix in the Valatin form. It is shown that the projected-energy functional can be completely…
Spectroscopic amplitudes play an important role in nuclear capture reactions. These amplitudes are shown to include both single-particle and polarization effects: the former through their spatial dependence and the latter through their…
Several pairing schemes currently used to describe superfluid nuclei through Hartree-Fock-Bogolyubov (HFB) calculations are briefly reviewed. We put a particular emphasis on the regularization recipes used in connection with zero-range…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
We present calculations of the energy per particle of pure neutron and symmetric nuclear matter with simplified Argonne nucleon-nucleon potentials for different many-body theories. We compare critically the Brueckner-Hartree-Fock results to…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Ab initio studies of atomic nuclei are based on Hamiltonians including one-, two- and three-body operators with very complicated structures. Traditionally, matrix elements of such operators are expanded on a Harmonic Oscillator…
We develop a new formalism to treat nuclear many-body systems using bare nucleon-nucleon interaction. It has become evident that the tensor interaction plays important role in nuclear many-body systems due to the role of the pion in…
Potential energy surfaces of even-even superheavy nuclei are evaluated within the macroscopic-microscopic approximation. A very rapidly converging analytical Fourier-type shape parametrization is used to describe nuclear shapes throughout…
The constrained Hartree-Fock-Bogoliubov approximation, based on the recent parametrization D1M$^{*}$ of the Gogny energy density functional, is used to describe fission in 435 superheavy nuclei. The Gogny-D1M$^{*}$ parametrization is…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
Relativistic Hartree-Fock method together with many-body perturbation theory and configuration interaction techniques are used to calculate relativistic energy shifts for frequencies of the strong electric dipole transitions of C III, C IV,…