Relativistic electron correlation methods


Recent Publications

Relativistic String-Based Electron Correlation Methods
Timo Fleig
in: Relativistic Methods for Chemists, Barysz, Maria; Ishikawa, Yasuyuki (Eds.)
Series: Challenges and Advances in Computational Chemistry and Physics, Vol. 10 (2010) 407-449

Large-Scale Parallel Configuration Interaction. II. Two- and four-component double-group general active space implementation with application to BiH
Stefan Knecht, Hans Jørgen Aa. Jensen, and Timo Fleig
J Chem Phys 132 (2010) 014108

Large-Scale Parallel Configuration Interaction. I. Non-Relativistic and Scalar-Relativistic General Active Space Implementation with Application to (Rb-Ba)+
Stefan Knecht, Hans Jørgen Aa. Jensen, Timo Fleig
J Chem Phys 128,1 (2008) 014108 Available online January 7, 2008

The Generalized Active Space Concept for the Relativistic Treatment of Electron Correlation III: Large-scale configuration interaction and multi-configuration self-consistent field four-component methods with application to UO2
Timo Fleig, Hans Jørgen Aa. Jensen, Jeppe Olsen, Lucas Visscher
J Chem Phys 124,10 (2006) 104106

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