Related papers: Ab Initio Derivation of Model Energy Density Funct…

The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fundamental quantity obtained in the AIMD formalism - total…

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…

We use self-consistent mean-field methods in combination with the interacting boson model (IBM) of nuclei, to establish a linkage between universal energy density functionals (EDFs) and partial dynamical symmetry (PDS). An application to…

A new anchor-based optimization method of defining the energy density functionals (EDFs) is proposed. In this approach, the optimization of the parameters of EDF is carried out for the selected set of spherical anchor nuclei the physical…

Due to the large value of the scattering length in nuclear systems, standard density--functional theories based on effective interactions usually fail to reproduce the nuclear Fermi liquid behavior both at very low densities and close to…

The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…

The Multi-Reference Energy Density Functional (MR-EDF) approach (also called configuration mixing or Generator Coordinate Method), that is commonly used to treat pairing in finite nuclei and project onto particle number, is re-analyzed. It…

We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…

In this work, we consider the problem of training a generator from evaluations of energy functions or unnormalized densities. This is a fundamental problem in probabilistic inference, which is crucial for scientific applications such as…

The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

We propose a way of obtaining effective low energy Hubbard-like model Hamiltonians from ab initio Quantum Monte Carlo calculations for molecular and extended systems. The Hamiltonian parameters are fit to best match the ab initio two-body…

The interacting boson-fermion model (IBFM), with parameters determined from the microscopic Hartree-Fock-Bogoliubov (HFB) approximation, based on the parametrization D1M of the Gogny energy density functional (EDF), is employed to study the…

Spectroscopic properties of odd-mass nuclei are studied within the framework of the interacting boson-fermion model (IBFM) with parameters based on the Hartree-Fock-Bogoliubov (HFB) approximation. The parametrization D1M of the Gogny energy…

Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and…

Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…

The saturation of symmetric nuclear matter -- reflected in the nearly constant interior density of heavy nuclei -- is a defining property of nuclear matter. Modern relativistic energy density functionals (EDFs) calibrated exclusively to the…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

In the present work, we start from a minimal Hamiltonian for Fermi systems where the s-wave scattering is the only low energy constant at play. Many-Body Perturbative approach that is usually valid at rather low density is first discussed.…