Related papers: Ionization potentials and electron affinities from…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…
We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy density to a periodic magnetic field in the…
Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…
In a recent paper [Phys. Rev. B 90, 115134 (2014)] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density response function. We…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
In the constrained minimization method of Gidopoulos and Lathiotakis (J. Chem. Phys. 136, 224109), the Hartree exchange and correlation Kohn-Sham potential of a finite $N$-electron system is replaced by the electrostatic potential of an…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
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…
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…