Ab inition treatment of large molecules Export

@inbook{citeulike:2158619, abstract = {We give a brief exposition of the fundamental approximations of ab initio calcu- lations, the SCF, DFT and MP2 methods for calculating molecular wavefunctions and energies are introduced. The Resolution of Identity (RI) approach is described with a view to the treatment of large molecules (100 atoms and more). Scaling behavior of the various computational methods is compared; here, aluminium clus- ters represent a demanding application. The utility of analytical energy gradients is shown, in particular using the example of a theoretical study of the structural isomers of sulfur-bridged copper clusters. A strategy to compute electronic excitation energies for large molecules is sketched and applications to fullerenes and cadmium-selenide nanoclusters are presented. Developments in scientific computing hardware are considered, with emphasis on the emergence of PC's. The opportunities and difficulties inherent in the parallelization of quantum chemical code are also discussed, and the performance of parallel TURBOMOLE is presented.}, author = {Ahlrichs, Reinhart and Elliot, Simon and Huniar, Uwe}, booktitle = {Modern Methods and Algorithms of Quantum Chemistry}, citeulike-article-id = {2158619}, editor = {Grotendorst, J.}, institution = {John von Neumann Institute for Computing}, keywords = {ab-initio, turbomole}, posted-at = {2007-12-22 05:18:37}, priority = {2}, title = {Ab inition treatment of large molecules} }

TY - CHAP ID - citeulike:2158619 L3 - citeulike-article-id:2158619 N2 - We give a brief exposition of the fundamental approximations of ab initio calcu- lations, the SCF, DFT and MP2 methods for calculating molecular wavefunctions and energies are introduced. The Resolution of Identity (RI) approach is described with a view to the treatment of large molecules (100 atoms and more). Scaling behavior of the various computational methods is compared; here, aluminium clus- ters represent a demanding application. The utility of analytical energy gradients is shown, in particular using the example of a theoretical study of the structural isomers of sulfur-bridged copper clusters. A strategy to compute electronic excitation energies for large molecules is sketched and applications to fullerenes and cadmium-selenide nanoclusters are presented. Developments in scientific computing hardware are considered, with emphasis on the emergence of PC’s. The opportunities and difficulties inherent in the parallelization of quantum chemical code are also discussed, and the performance of parallel TURBOMOLE is presented. TI - Ab inition treatment of large molecules T2 - Modern Methods and Algorithms of Quantum Chemistry KW - ab-initio KW - turbomole AU - Ahlrichs, Reinhart AU - Elliot, Simon AU - Huniar, Uwe A2 - Grotendorst, J ER -