Add to ORKGApproximate solution of the ensemble representability problem for density operators of arbitrary order is obtained. This solution is similar in its simplicity to the Coleman's solution for 1-density operators. The representabilty conditions are formulated in orbital representation and are easy for computer implementation. They are tested numerically on the base of CI calculation of simple atomic and molecular systems
It is well known that variational optimization of the energy using approximate density functionals c...
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-repres...
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Cou...
Interrelation of the Coleman's representabilty theory for 1-density operators and abstract algebraic...
New models of the Fock space sector corresponding to some fixed number of electrons are introduced. ...
In methods like geminal-based approaches or coupled cluster that are solved using the projected Schr...
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strong...
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was...
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional ...
The thesis deals with the development and implementation of new methods for the description of stron...
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding e...
All-electron electronic structure methods based on the linear combination of atomic orbitals method ...
Strong electronic correlations are at the heart of many interesting phenomena. For the theoretical d...
Within the linear combination of atomic orbitals (LCAO) approximation, one can distinguish two diffe...
The subject of this study is the exchange-correlation-energy functional of reduced density-matrix fu...
It is well known that variational optimization of the energy using approximate density functionals c...
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-repres...
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Cou...
Interrelation of the Coleman's representabilty theory for 1-density operators and abstract algebraic...
New models of the Fock space sector corresponding to some fixed number of electrons are introduced. ...
In methods like geminal-based approaches or coupled cluster that are solved using the projected Schr...
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strong...
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was...
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional ...
The thesis deals with the development and implementation of new methods for the description of stron...
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding e...
All-electron electronic structure methods based on the linear combination of atomic orbitals method ...
Strong electronic correlations are at the heart of many interesting phenomena. For the theoretical d...
Within the linear combination of atomic orbitals (LCAO) approximation, one can distinguish two diffe...
The subject of this study is the exchange-correlation-energy functional of reduced density-matrix fu...
It is well known that variational optimization of the energy using approximate density functionals c...
We have found a (dense) basis for the N-representable, two-electron densities, in which all N-repres...
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Cou...