Related papers: Fermi-L\"owdin orbital self-interaction correction…
Fluid-Structure Interaction (FSI) can be investigated by means of non-linear Finite Element Models (FEM), suitable to capture large deflections of structural parts interacting with fluids, and Computational Fluid Dynamics (CFD). High…
By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the…
We have implemented the paraxial approximation followed by the time-dependent Hartree-Fock method with frozen core for the single impact ionization of atoms and two-atomic molecules. It reduces the original scattering problem to the…
We first give an overview of the shell-correction method which was developed by V. M. Strutinsky as a practicable and efficient approximation to the general selfconsistent theory of finite fermion systems suggested by A. B. Migdal and…
The worldline path-integral method, developed thus far for scalar fields, offers promising computational efficiency in general geometries, However, it relies so far on the scalar approximation that decomposes electromagnetic waves into two…
We present an efficient preconditioner for the orbital minimization method when the Hamiltonian is discretized using planewaves (i.e., pseudospectral method). This novel preconditioner is based on an approximate Fermi operator projection by…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
The transition energies and properties of the Ir$^{17+}$ ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) methods within the Dirac-Coulomb-Gaunt Hamiltonian framework.…
We apply a Casimir energy approach to evaluate the self-energy or one-photon radiative correction for an electron in a hydrogen orbital. This linking of the Lamb shift to the Casimir effect is obtained by treating the hydrogen orbital as a…
Faussurier et al. [Phys. Rev. E 65, 016403 (2001)] proposed to use a variational principle relying on Jensen-Feynman (or Gibbs-Bogoliubov) inequality in order to optimize the accounting for two-particle interactions in the calculation of…
We present an exact solution of the quantum kinetic equation of a weakly interacting Fermi gas in the crossover from the degenerate Fermi-liquid regime to the classical Boltzmann gas. We construct families of orthogonal polynomials tailored…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron…
We consider the Fermi polaron problem at zero temperature, where a single impurity interacts with non-interacting host fermions. We approach the problem starting with a Frohlich-like Hamiltonian where the impurity is described with…
We propose and analyze a trapped-ion quantum simulator of the Jackiw-Rebbi model, a paradigmatic quantum field theory in (1+1) dimensions where solitonic excitations of a scalar field can bind fermionic zero modes leading to…
In this short exposition, we describe equilibria and periodic orbits in terms of the flow map, {\Phi}, and discuss the essentials of the Jacobian-free Newton-Krylov (JFNK) method that can be used to find them. This method requires little…
We propose here an alternative interpretation of the fermi-linarization approach to interacting electron systems, based on the requirement that the coefficients of the linearized operators are Clifford-like variables, whose anticommutator…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
In this work, we present frozen natural orbital (FNO) based implementations of equation-of-motion (EOM) coupled-cluster (CC) with singles, doubles, and triples (SDT) for ionization potential (IP), double ionization potential (DIP), electron…