877 citations · 2.9k across the 44 of their papers we have counts for
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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…
A Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
Martin Albrecht, Alok Shukla, Michael Dolg +2
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbita…
Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl
Alok Shukla, Michael Dolg, Peter Fulde +1
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method i…