The effective embedding potential introduced by Wesolowski and Warshel [J. Phys. Chem., 97 (1993) 8050] depends on two electron densities: that of the environment (n B ) and that of the investigated embedded subsystem (n A ). In this work, we analyze this potential for pairs n A and n B, for which it can be obtained analytically. The obtained potentials are used to illustrate the challenges in taking into account the Pauli exclusion principle
It has become recently clear that chemical bonding under pressure is still lacking guiding principle...
The dependence of the (quasi-)saturation of the generalized Pauli constraints on the pair potential ...
The orbital products of occupied and virtual orbitals are employed as an expansion basis for the cha...
Minimization of the Hohenberg-Kohn total energy functional EHK [] in the presence of the constraint ...
approximated by the electrostatic potential generated by nuclei and electrons in the environment. Su...
Conventionally, solving one-electron equations for embedded orbitals [Eqs. (20) and (21) in Wesolows...
The local conditions for the Pauli potential that are necessary in order to yield self-consistent el...
The one-electron equation for orbitals embedded in frozen electron density (Eqs. 20-21 in [Wesolowsk...
The Pauli potential is an essential quantity in orbital-free density functional theory (DFT) and in ...
This thesis concerns new developments within the orbital-free embedding theory, improvement of the e...
We remove the nonuniqueness of the embedding potential that exists in most previous quantum mechanic...
In the ground state the pair density n can be determined by solving a single auxiliary equation of a...
A strategy to construct approximants to the kinetic-energy-functional dependent component (v[ρA,ρB](...
exp, on cub l an the hel s fo Pauli potential and its associated charge density can be used as the o...
In the previous paper it was shown that in the ground state the diagonal of the spin independent sec...
It has become recently clear that chemical bonding under pressure is still lacking guiding principle...
The dependence of the (quasi-)saturation of the generalized Pauli constraints on the pair potential ...
The orbital products of occupied and virtual orbitals are employed as an expansion basis for the cha...
Minimization of the Hohenberg-Kohn total energy functional EHK [] in the presence of the constraint ...
approximated by the electrostatic potential generated by nuclei and electrons in the environment. Su...
Conventionally, solving one-electron equations for embedded orbitals [Eqs. (20) and (21) in Wesolows...
The local conditions for the Pauli potential that are necessary in order to yield self-consistent el...
The one-electron equation for orbitals embedded in frozen electron density (Eqs. 20-21 in [Wesolowsk...
The Pauli potential is an essential quantity in orbital-free density functional theory (DFT) and in ...
This thesis concerns new developments within the orbital-free embedding theory, improvement of the e...
We remove the nonuniqueness of the embedding potential that exists in most previous quantum mechanic...
In the ground state the pair density n can be determined by solving a single auxiliary equation of a...
A strategy to construct approximants to the kinetic-energy-functional dependent component (v[ρA,ρB](...
exp, on cub l an the hel s fo Pauli potential and its associated charge density can be used as the o...
In the previous paper it was shown that in the ground state the diagonal of the spin independent sec...
It has become recently clear that chemical bonding under pressure is still lacking guiding principle...
The dependence of the (quasi-)saturation of the generalized Pauli constraints on the pair potential ...
The orbital products of occupied and virtual orbitals are employed as an expansion basis for the cha...