DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
DFT Reactivity Descriptors and Catalysis - Vrije Universiteit Brussel
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Epilogue: looking back at the 1979-2008 period from a theoretical/<br />
computational chemistry point of view: a spectacular evolution.<br />
• Increasing computing power (external factor)<br />
• Moore’s law: doubling of computing power each 1.5 year<br />
• 30 years = 20 x 1.5 years → factor 2 10 ≅ 10 6<br />
• Theoretical/ methodological advances<br />
• Introduction of <strong>DFT</strong>: a true computational breakthrough<br />
• Scaling properties<br />
<strong>DFT</strong> – B3LYP ~ N 2.5<br />
CISD ~ N 6 ; MP2 ~ N 5<br />
→ Performance ratio B3LYP/ other correlated techniques ~ N 2 à N 3<br />
• Overall efficiency/quality increases by several orders of magnitude extra<br />
as compared to 10 6<br />
Theoretical / Computational Chemistry getting closer <strong>and</strong> closer to ‘real’<br />
Chemistry, eg. Zeolite Chemistry<br />
Pag.<br />
30-9-2008 45
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