Related papers: Projected Quasiparticle Theory for Molecular Elect…

Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…

Single-particle resonant states, also called Gamow states, as well as bound and scattering states of complex energy form a complete set, the Berggren completeness relation. It is the building block of the recently introduced Gamow Shell…

Accurate electronic structure calculations might be one of the most anticipated applications of quantum computing.The recent landscape of quantum simulations within the Hartree-Fock approximation raises the prospect of substantial theory…

A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…

For several decades it has been known that divergences arise in the ground-state energy and chemical potential of unitary superfluids, where the scattering length diverges, due to particle-hole scattering. Leading textbooks and research…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…

The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…

We describe the program HFBTHO for axially deformed configurational Hartree-Fock-Bogoliubov calculations with Skyrme-forces and zero-range pairing interaction using Harmonic-Oscillator and/or Transformed Harmonic-Oscillator states. The…

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have…

In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…

We analyze the properties of the quasiparticle excitations of metallic antiferromagnetic states in a strongly correlated electron system. The study is based on dynamical mean field theory (DMFT) for the infinite dimensional Hubbard model…

We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…

The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…

We show that the results of photoemission and inverse photoemission experiments on bulk copper can be quantitatively described within band-structure theory, with no evidence of effects beyond the single-quasiparticle approximation. The well…

Properties of strongly interacting, two-component finite Fermi systems are discussed within the recently developed coordinate-space Hartree-Fock-Bogoliubov (HFB) code {\hfbax}. Two illustrative examples are presented: (i) weakly bound…

An extension of the time-dependent Hartree-Fock-Bogoliubov theory (ETDHFB) which includes higher-order effects such as screening of the pairing correlation is proposed. ETDHFB is applied to a fermion system trapped in a harmonic potential…

For quantum computing applications, the electronic Hamiltonian for the electronic structure problem needs to be unitarily transformed to a qubit form. We found that mean-field procedures on the original electronic Hamiltonian and on its…

Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlation but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural…

The Hartree-Fock-Bogoliubov (HFB) equations in coordinate representation are solved exactly, i.e., with correct asymptotic boundary conditions for the continuous spectrum. The calculations are preformed with effective Skyrme interactions.…