http://rdf.ncbi.nlm.nih.gov/pubchem/patent/EP-1811413-A1
Outgoing Links
| Predicate | Object |
|---|---|
| assignee | http://rdf.ncbi.nlm.nih.gov/pubchem/patentassignee/MD5_9019c0ce5cb7b82c85e121f6cac86dce |
| classificationCPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentcpc/G16C10-00 |
| classificationIPCInventive | http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/G06F19-00 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07K7-08 http://rdf.ncbi.nlm.nih.gov/pubchem/patentipc/C07K7-06 |
| filingDate | 2005-09-12-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| inventor | http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_e155e19d4ce97c147c83715147d2c976 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_36e90c8e70c780ab2d9b9c6b21efdab2 http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_ff3dcdd9ea19b011d7c6f63a2359a4ca http://rdf.ncbi.nlm.nih.gov/pubchem/patentinventor/MD5_ae0e6e3fc172dfedbd481134312ac416 |
| publicationDate | 2007-07-25-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| publicationNumber | EP-1811413-A1 |
| titleOfInvention | Molecular orbit computing device for elongation method |
| abstract | A molecular orbital computing device, method, program, and a recording medium recorded with the program, capable of computing electronic states at a high speed by an elongation method, are provided. A molecular orbital computing device (1) for determining molecular electronic states by the elongation method implements a localization process of transforming a canonical molecular orbital by an atomic orbital basis into a regional localized molecular orbital by using the formulas expressed by: Y CMO RLMO = C RO CML + U C AO RLMO = C AO CMO Y CMO RLMO nwhere Y CMO RLMO is a transformation matrix for transforming into a regional localized molecular orbital by a canonical molecular orbital basis, C RO CMO + is a transpose matrix of a matrix representing a canonical molecular orbital by a regional atomic orbital basis, U is a transformation matrix for erasing elements in an off-diagonal block in a density matrix D RO by the regional atomic orbital basis by a Jacobi method, C AO RLMO is a matrix representing a regional localized molecular orbital by the atomic orbital basis, and C AO CMO is a matrix representing the canonical molecular orbital by the atomic orbital basis. |
| priorityDate | 2004-09-27-04:00^^<http://www.w3.org/2001/XMLSchema#date> |
| type | http://data.epo.org/linked-data/def/patent/Publication |
Incoming Links
| Predicate | Subject |
|---|---|
| isDiscussedBy | http://rdf.ncbi.nlm.nih.gov/pubchem/substance/SID433322071 http://rdf.ncbi.nlm.nih.gov/pubchem/compound/CID154496409 |
Total number of triples: 18.