12 papers
Ab initio many-body calculations on infinite carbon and boron-nitrogen chains
Ayjamal Abdurahman, Alok Shukla, Michael Dolg
In this paper we report first-principles calculations on the ground-state electronic structure of two infinite one-dimensional systems: (a) a chain of carbon atoms and (b) a chain…
Ab initio treatment of electron correlations in polymers: lithium hydride chain and beryllium hydride polymer
Ayjamal Abdurahman, Alok Shukla, Michael Dolg
Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain and beryllium hydride . Fi…
Wavefunction-based correlated ab initio calculations on crystalline solids
Alok Shukla, Michael Dolg, Peter Fulde +1
We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unocc…
A Wannier-function-based ab initio Hartree-Fock study of polyethylene
Alok Shukla, Michael Dolg, Hermann Stoll
In the present letter, we report the extension of our Wannier-function-based ab initio Hartree-Fock approach---meant originally for three-dimensional crystalline insulators---to de…
A Wannier function based ab initio Hartree-Fock approach extended to polymers: applications to the LiH chain and trans-polyacetylene
Alok Shukla, Michael Dolg, Hermann Stoll
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are…
Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O
Alok Shukla, Michael Dolg, Peter Fulde +1
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithiu…