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BibTex format

@article{Polyak:2018:10.1002/qua.25559,
author = {Polyak, I and Bearpark, MJ and Robb, MA},
doi = {10.1002/qua.25559},
journal = {International Journal of Quantum Chemistry},
title = {Application of the unitary group approach (UGA) to evaluate spindensity for Configuration Interaction (CI) calculations in a basisof S$^(2)$ eigenfunctions},
url = {http://dx.doi.org/10.1002/qua.25559},
volume = {118},
year = {2018}
}

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TY  - JOUR
AB  - We present an implementation of the spin-dependent unitary group approachto calculate spin densities for CI calculations in a basis of spinsymmetry-adapted functions. Using S$^{2}$ eigenfunctions helps toreduce the size of configuration space and is beneficial in studiesof the systems where selection of states of specific spin symmetryis crucial. In order to achieve this, we combine the method to calculate$U(n)$ generator matrix elements developed by Robb and Downward~[\onlinecite{downward_1977}]with the approach of Gould and Battle to calculate $U(2n)$ generatormatrix elements~[\onlinecite{battle_1993}]. We also compareand contrast the spin density formulated in terms of the spin-independentunitary generators arising from the group theory formalism and equivalent formulation of the spin density representation in terms of the one- and two-electron charge densities.
AU  - Polyak,I
AU  - Bearpark,MJ
AU  - Robb,MA
DO  - 10.1002/qua.25559
PY  - 2018///
SN  - 0020-7608
TI  - Application of the unitary group approach (UGA) to evaluate spindensity for Configuration Interaction (CI) calculations in a basisof S$^{2}$ eigenfunctions
T2  - International Journal of Quantum Chemistry
UR  - http://dx.doi.org/10.1002/qua.25559
UR  - http://hdl.handle.net/10044/1/54352
VL  - 118
ER  -

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Professor Mike Robb, FRS

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