Related papers: Orbital-free effective embedding potential at nucl…
We argue that, because of the quantum-entanglement, the local physics of the strongly-correlated materials at zero temperature is described in very good approximation by a simple generalized Gibbs distribution, which depends on a relatively…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
We present a variational estimate for the binding energy of a Frenkel exciton in the insulating cuprate superconductors. Starting from the three band Hubbard model we perform a canonical transformation to O($t^2$), where $t$ is the bare…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…
We derive an exact expression for the orbital magnetization of electrons with short-range interactions (such as density-density interactions) in terms of exact zero-frequency response functions of the zero-field system. The result applies…
We study the impact parameter dependence of solutions to the Balitsky-Kovchegov (BK) equation. We argue that if the kernel of the BK integral equation is regulated to cutoff infrared singularities, then it can be approximated by an equation…
Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
Accurate local Kohn-Sham potentials have been constructed for the ground $1s^2 ^1S$ state and, in particular, for the lowest triplet $1s2s ^{3}S$ state of the helium atom, using electron densities from many-body calculations and the…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
For the family of model soft Coulomb potentials represented by V(r) = -\frac{Z}{(r^q+\beta^q)^{\frac{1}{q}}}, with the parameters Z>0, \beta>0, q \ge 1, it is shown analytically that the potentials and eigenvalues, E_{\nu\ell}, are…
Building upon recent work, we present an improved effective-one-body (EOB) model for spin-aligned, coalescing, black hole binaries with generic orbital configurations, i.e. quasi-circular, eccentric or hyperbolic orbits. The model relies on…
The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on the approximations employed for the non-additive…
Calculating microscopic optical potentials for elastic nucleon-nucleus scattering has already led to large body of work in the past. For folding first-order calculations the nucleon-nucleon (NN) interaction and the one-body density of the…
For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it…