TY - JOUR

T1 - Efficient symmetry treatment for the nonrelativistic and relativistic molecular Kohn-Sham problem. The symmetry module of the program ParaGauss

AU - Matveev, Alexei V.

AU - Mayer, Markus

AU - Rösch, Notker

N1 - Funding Information:
This work was supported by Deutsche Forschungsgemeinschaft, the German Bundesministerium für Wirtschaft und Energie (grant No. 02E9450), the KONWIHR Competence Network for Technical and Scientific High Performance Computing in Bavaria, and Fonds der Chemischen Industrie.

PY - 2004/7/1

Y1 - 2004/7/1

N2 - We describe a general strategy for exploiting spatial symmetry in density functional (DF) calculations of molecules and clusters, following the implementation in the parallel DF program PARAGAUSS. Point group elements are defined via a quaternion parametrization. Symmetrized irreducible bases of vector and projective representations as well as Clebsch-Gordan coefficients are constructed with the help of the eigenfunction method. We discuss the symmetrization of molecular orbitals for nonrelativistic and scalar relativistic DF calculations and molecular two- and four-component spinors for relativistic DF calculations that account for spin-orbit interaction. In addition, we present a strategy to symmetrize spinors simultaneously according to a double group and the corresponding point group. In relativistic DF calculations, this approach allows full exploitation of the symmetry of spin-free operators, e.g., in the numerical integration of the exchange-correlation potential.

AB - We describe a general strategy for exploiting spatial symmetry in density functional (DF) calculations of molecules and clusters, following the implementation in the parallel DF program PARAGAUSS. Point group elements are defined via a quaternion parametrization. Symmetrized irreducible bases of vector and projective representations as well as Clebsch-Gordan coefficients are constructed with the help of the eigenfunction method. We discuss the symmetrization of molecular orbitals for nonrelativistic and scalar relativistic DF calculations and molecular two- and four-component spinors for relativistic DF calculations that account for spin-orbit interaction. In addition, we present a strategy to symmetrize spinors simultaneously according to a double group and the corresponding point group. In relativistic DF calculations, this approach allows full exploitation of the symmetry of spin-free operators, e.g., in the numerical integration of the exchange-correlation potential.

UR - http://www.scopus.com/inward/record.url?scp=2942574806&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2004.02.013

DO - 10.1016/j.cpc.2004.02.013

M3 - Article

AN - SCOPUS:2942574806

SN - 0010-4655

VL - 160

SP - 91

EP - 119

JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 2

ER -