Quantum chemistry using the density matrix renormalization group
A new implementation of the density matrix renormalization group is presented for ab initio quantum chemistry. Test computations have been performed of the dissociation energies of the diatomics Be2, N2, HF. A preliminary calculation on the Cr2 molecule provides a new variational upper bound to the...
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| Veröffentlicht in: | The Journal of chemical physics 2001-10, Vol.115 (15), p.6815-6821 |
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| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | A new implementation of the density matrix renormalization group is presented for ab initio quantum chemistry. Test computations have been performed of the dissociation energies of the diatomics Be2, N2, HF. A preliminary calculation on the Cr2 molecule provides a new variational upper bound to the ground state energy. |
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| ISSN: | 0021-9606 1089-7690 |
| DOI: | 10.1063/1.1389475 |