A new generation density functional towards chemical accuracy
Density functional theory (DFT) has become the leading method in calculating theelectronic structures and properties from first principles. In practical applicationsof DFT in the frame work of Kohn-Sham (KS) method, an approximate exchange-correlation functional has to be chosen. Hence, the success...
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| Format: | Doctoral Thesis |
| Language: | English |
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KTH, Teoretisk kemi och biologi
2011
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-33857 http://nbn-resolving.de/urn:isbn:978-91-7501-022-9 |