Related papers: Orbital-free effective embedding potential at nucl…
It is known that the asymptotic decay of the electron density $n(\br)$ outside a molecule is informative about its first ionization potential $I_0$, $n(|\br|\to\infty) \sim \text{exp}(-2\sqrt{2I_0}\,r)$. This dictates the orbital energy of…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…
Knowledge of the repulsive behavior of potential energy curves $V(R)$ at $R\to0$ is necessary for understanding and modeling irradiation processes of practical interest. $V(R)$ is in principle straightforward to obtain from electronic…
The exchange-correlation potential experienced by an electron in the free space adjacent to a solid surface or to a low-dimensional system defines the fundamental image states and is generally important in surface- and nano-science. Here we…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction…
We draw some rigorous conclusions about the functional properties of the $\mu-\rho$ relation in the Hubbard model based on symmetry considerations and unitary transformations. It is shown that the charge susceptibility reaches its local…
The Wang-Teter-like nonlocal kinetic energy density functional (KEDF) in the framework of orbital-free density functional theory, while successful in some bulk systems, exhibits a critical Blanc-Cances instability [J. Chem. Phys. 122,…
In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO$_3$ and SrMnO$_3$. In the strongly correlated metallic…
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground…
The one body density matrix, momentum distribution, natural orbits and quasi hole states of 16O and 40Ca are analyzed in the framework of the correlated basis function theory using state dependent correlations with central and tensor…
Incorporating nuclear shell effects within the framework of orbital-free density functional theory (DFT) has remained a longstanding challenge in nuclear physics. While the Hohenberg-Kohn theorem formally guarantees the existence of an…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energues from time-dependent density functional theory is studied. Excitation energies of the He and Be atoms are…