Related papers: Depurated Inversion Method for Orbital-Specific Ex…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonian. First, several QED Hamiltonians previously proposed are…
We investigate the interplay between Coulomb driven orbital order and octahedral distortions in strongly correlated Mott insulators due to orbital dilution, i.e., doping by metal ions without an orbital degree of freedom. In particular, we…
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…
We present an efficient algorithm for computing the exact exchange contributions in the Hartree-Fock and hybrid density functional theory models on the basis of the fast multipole method (FMM). Our algorithm is based on the observation that…
We introduce a new method to construct, within inverse-scattering theory, an energy-independent separable potential capable of reproducing exactly both phase shift and absorption over a predefined energy range. The approach relies on the…
Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling,…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
As nuclear wave functions have to obey the Pauli principle, potentials issued from reaction theory or Hartree-Fock formalism using finite-range interactions contain a non-local part. Written in coordinate space representation, the…
A second-order supersymmetric transformation is presented, for the two-channel Schr\"odinger equation with equal thresholds. It adds a Breit-Wigner term to the mixing parameter, without modifying the eigenphase shifts, and modifies the…
Background: The phase-shift analysis for proton-proton scattering has been studied by various research groups using the realistic potentials to be comprised of various internal interactions based on an exchange of pions and mesons,…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
We derive and employ a local potential to represent the Fock exchange operator in electronic single-particle equations. This local Fock-exchange (LFX) potential is very similar to the exact exchange (EXX) potential in density functional…
We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eigenvalue modes. After all negative eigenvalues are removed…
Since the early 1970s, inversion techniques have become the most useful tool for inferring the magnetic, dynamic, and thermodynamic properties of the solar atmosphere. The intrinsic model dependence makes it necessary to formulate specific…