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Basic Introduction of Computational Chemistry - LONI

Basic Introduction of Computational Chemistry 1 What is Computational Chemistry ? Definition Some examples The relation to the real world 2 Cartoons from "scientist at work; work, scientists, work!" Computational Chemistry A branch of Chemistry That uses equations encapsulating the behavior of matter on an atomistic scale and Uses computers to solve these equations To calculate structures and properties Of molecules, gases, liquids and solids To explain or predict chemical phenomena. See also: Wikipedia, [11/10/2010] [11/10/2010] 3 Computational Chemistry Including: Electron dynamics Time independent ab initio calculations Semi-empirical calculations Classical molecular dynamics Embedded models Coarse grained models Not including: Quantum chromo-dynamics Calculations on Jellium Continuum models Computational fluid dynamics Data mining Rule based derivations 4 Computational Chemistry To explain or predict chemical phenomena : Phenomenon is any observable occurrence Therefore Computational Chemistry has to connect with practical/experimental Chemistry In many cases fruitful projects live at the interface between Computational and experimental Chemistry because: Both domains criticize each other leading to improved approaches Both domains are complementary as results that are inaccessible in the one domain might be easily a

Hartree-Fock & Density Functional Theory III Local Basis Sets Largest quantities are the density, Fock, overlap, 1-electron matrices Memory needed O(N2) Replicated data O(N2) per node Distributed data O(N2) for whole calculation Memory requirements Computational Complexity Main cost is the evaluation of the 2-electron integrals

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