Add to ORKGThe interaction of the uncorrelated electrons and holes are taken into account in a model insulator of H2 molecular chain by the use of the intermediate excition theory. The calculations are performed at ab initio level showing that the correlation corrections to the forbidden energy gap are large
The electronic correlation in atoms and molecules is the main problem of the ab-initio calculations....
We study the relation between quantum entanglement and electron correlation in quantum chemistry cal...
A series of nonempirical calculations are reported on the excited states of the ethylene molecule us...
The accurate description of short-range electron correlation represents a fundamental challenge for ...
The hydrogen molecules $H_{2}$ and $(H_{2})_{2}$ are analyzed with electronic correlations taken int...
This thesis is comprised of two distinct areas: the first area representing the bulk of the work to ...
International audienceWe present a study of the variation of total energies and excitationenergies a...
In this work a systematic method for determining correlated wavefunctions of extended systems in the...
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a...
Electron–electron correlation in quantum chemistry calculations can be analysed in terms of entangle...
Hartree-Fock (HF) theory is most often applied to study the electronic ground states of molecular sy...
We use the concept of quantum entanglement to give a physical meaning to the electron correlation e...
We present an improved energy decomposition analysis (EDA) scheme for understanding intermolecular i...
Numerous methods have been proposed which can account for the correlation between electrons. The aim...
A method for the visualisation of excited‐state electron correlation is introduced and shown to addr...
The electronic correlation in atoms and molecules is the main problem of the ab-initio calculations....
We study the relation between quantum entanglement and electron correlation in quantum chemistry cal...
A series of nonempirical calculations are reported on the excited states of the ethylene molecule us...
The accurate description of short-range electron correlation represents a fundamental challenge for ...
The hydrogen molecules $H_{2}$ and $(H_{2})_{2}$ are analyzed with electronic correlations taken int...
This thesis is comprised of two distinct areas: the first area representing the bulk of the work to ...
International audienceWe present a study of the variation of total energies and excitationenergies a...
In this work a systematic method for determining correlated wavefunctions of extended systems in the...
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a...
Electron–electron correlation in quantum chemistry calculations can be analysed in terms of entangle...
Hartree-Fock (HF) theory is most often applied to study the electronic ground states of molecular sy...
We use the concept of quantum entanglement to give a physical meaning to the electron correlation e...
We present an improved energy decomposition analysis (EDA) scheme for understanding intermolecular i...
Numerous methods have been proposed which can account for the correlation between electrons. The aim...
A method for the visualisation of excited‐state electron correlation is introduced and shown to addr...
The electronic correlation in atoms and molecules is the main problem of the ab-initio calculations....
We study the relation between quantum entanglement and electron correlation in quantum chemistry cal...
A series of nonempirical calculations are reported on the excited states of the ethylene molecule us...