Related papers: Simple regularization scheme for multi-reference d…
In this paper, the solution to the empirical risk minimization problem with $f$-divergence regularization (ERM-$f$DR) is presented and conditions under which the solution also serves as the solution to the minimization of the expected…
Many-body perturbation theory (MBPT) based on Green's functions and Feynman diagrams provides a fundamental theoretical framework for various \emph{ab initio} computational approaches in molecular and materials science, including the random…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory…
We review current methods for building PSF-matching kernels for the purposes of image subtraction or coaddition. Such methods use a linear decomposition of the kernel on a series of basis functions. The correct choice of these basis…
Density functional theory is a preferred microscopic method for calculation of nuclear properties over the whole nuclear chart. Besides ground-state properties, which are calculated by Hartree-Fock theory, nuclear excitations can be…
The exchange part of energy density of the linear Dirac--Hartree--Fock (DHF) model in symmetric nuclear matter is evaluated in a parameter--free closed form and expressed as density functional. After the rearranging terms the relativistic…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
Energy density functionals (EDFs) have been used extensively with great success to calculate properties of nuclei and to predict the equation of state (EOS) of dense nuclear matter. Besides non-relativistic EDFs, mostly of the Skyrme or…
The solution to empirical risk minimization with $f$-divergence regularization (ERM-$f$DR) is extended to constrained optimization problems, establishing conditions for equivalence between the solution and constraints. A dual formulation of…
Inverse problems are fundamental in fields like medical imaging, geophysics, and computerized tomography, aiming to recover unknown quantities from observed data. However, these problems often lack stability due to noise and…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
We present fully empirical exchange-correlation functionals to be used within reduced density matrix functional theory (RDMFT). These are of the popular J-K form, where the function of the occupation numbers that multiplies the Fock orbital…
In nuclear physics, Density Functional Theory (DFT) provides the basis for state-of-the art studies of ground-state properties of heavy nuclei. However, the direct relation of the density functional underlying these calculations and the…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
This investigation is motivated by PDE-constrained optimization problems arising in connection with electrocardiograms (ECGs) and electroencephalography (EEG). Standard sparsity regularization does not necessarily produce adequate results…
The virtues of an effective field theory (EFT) approach to many-body problems are illustrated by deriving the expansion for the energy of an homogeneous, interacting Fermi gas at low density and zero temperature. A renormalization scheme…
The development of a modern and more realistic nuclear energy density functional (EDF) for accurate predictions of properties of nuclei is the subject of enhanced activity, since it is very important for the study of properties of nuclear…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-determinant wavefunction of fictitious non-interacting…