{"data":{"id":"10.6084/m9.figshare.1623201.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.1623201.v1","prefix":"10.6084","suffix":"m9.figshare.1623201.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Jacquemin, Denis","nameType":"Personal","givenName":"Denis","familyName":"Jacquemin","affiliation":[],"nameIdentifiers":[]},{"name":"Duchemin, Ivan","nameType":"Personal","givenName":"Ivan","familyName":"Duchemin","affiliation":[],"nameIdentifiers":[]},{"name":"Blase, Xavier","nameType":"Personal","givenName":"Xavier","familyName":"Blase","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Assessment of the convergence of partially self-consistent BSE/\u003ci\u003eGW\u003c/i\u003e calculations"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2015,"subjects":[{"subject":"Biophysics"},{"subject":"Space Science"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Medicine"},{"subject":"Physiology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Sociology"},{"subject":"FOS: Sociology","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Sociology","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Immunology"},{"subject":"FOS: Clinical medicine","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Clinical medicine","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"80699 Information Systems not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Computer and information sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Computer and information sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"19999 Mathematical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Mathematics","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Mathematics","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Cancer"}],"contributors":[],"dates":[{"date":"2015-12-17","dateType":"Created"},{"date":"2020-04-27","dateType":"Updated"},{"date":"2015","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2015.1119901","relatedIdentifierType":"DOI"},{"relationType":"IsPreviousVersionOf","relatedIdentifier":"10.6084/m9.figshare.1623201","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["6749 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"The most applied \u003ci\u003eab initio\u003c/i\u003e method to determine the transition energies to electronically excited states, namely time-dependent density functional theory (TD-DFT), is now well mastered, but alternative approaches can be necessary to circumvent some of the specific limitations of TD-DFT. In that framework, the Bethe–Salpeter method, following a \u003ci\u003eGW\u003c/i\u003e calculation of quasiparticle energies, is certainly an attractive approach with the same scaling with system size as TD-DFT, though its accuracy remains to be completely defined, at least for molecular systems. In the present work, we investigate the performances of a partially self-consistent BSE/\u003ci\u003eGW\u003c/i\u003e approach in which the starting DFT eigenvalues (but not eigenvectors) are updated. We particularly focus on the convergence of the calculations, the residual impact of the starting eigenstates and the selection of an adequate atomic basis set. This study provides some guidelines allowing to apply BSE/\u003ci\u003eGW\u003c/i\u003e in a computationally efficient way and also highlights some limitations of the non-self-consistent BSE/\u003ci\u003eG\u003c/i\u003e\u003csub\u003e0\u003c/sub\u003e\u003ci\u003eW\u003c/i\u003e\u003csub\u003e0\u003c/sub\u003e approach.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"PD94bWwgdmVyc2lvbj0iMS4wIiBlbmNvZGluZz0iVVRGLTgiPz4KPHJlc291cmNlIHhtbG5zPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCIgeG1sbnM6eHNpPSJodHRwOi8vd3d3LnczLm9yZy8yMDAxL1hNTFNjaGVtYS1pbnN0YW5jZSIgeHNpOnNjaGVtYUxvY2F0aW9uPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCBodHRwOi8vc2NoZW1hLmRhdGFjaXRlLm9yZy9tZXRhL2tlcm5lbC00LjEvbWV0YWRhdGEueHNkIj4KICA8aWRlbnRpZmllciBpZGVudGlmaWVyVHlwZT0iRE9JIj4xMC42MDg0L005LkZJR1NIQVJFLjE2MjMyMDEuVjE8L2lkZW50aWZpZXI+CiAgPGNyZWF0b3JzPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZT5EZW5pcyBKYWNxdWVtaW48L2NyZWF0b3JOYW1lPgogICAgPC9jcmVhdG9yPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZT5JdmFuIER1Y2hlbWluPC9jcmVhdG9yTmFtZT4KICAgIDwvY3JlYXRvcj4KICAgIDxjcmVhdG9yPgogICAgICA8Y3JlYXRvck5hbWU+WGF2aWVyIEJsYXNlPC9jcmVhdG9yTmFtZT4KICAgIDwvY3JlYXRvcj4KICA8L2NyZWF0b3JzPgogIDx0aXRsZXM+CiAgICA8dGl0bGU+QXNzZXNzbWVudCBvZiB0aGUgY29udmVyZ2VuY2Ugb2YgcGFydGlhbGx5IHNlbGYtY29uc2lzdGVudCBCU0UvJmx0O2kmZ3Q7R1cmbHQ7L2kmZ3Q7IGNhbGN1bGF0aW9uczwvdGl0bGU+CiAgPC90aXRsZXM+CiAgPGRlc2NyaXB0aW9ucz4KICAgIDxkZXNjcmlwdGlvbiBkZXNjcmlwdGlvblR5cGU9IkFic3RyYWN0Ij4mbHQ7cCZndDtUaGUgbW9zdCBhcHBsaWVkICZsdDtpJmd0O2FiIGluaXRpbyZsdDsvaSZndDsgbWV0aG9kIHRvIGRldGVybWluZSB0aGUgdHJhbnNpdGlvbiBlbmVyZ2llcyB0byBlbGVjdHJvbmljYWxseSBleGNpdGVkIHN0YXRlcywgbmFtZWx5IHRpbWUtZGVwZW5kZW50IGRlbnNpdHkgZnVuY3Rpb25hbCB0aGVvcnkgKFRELURGVCksIGlzIG5vdyB3ZWxsIG1hc3RlcmVkLCBidXQgYWx0ZXJuYXRpdmUgYXBwcm9hY2hlcyBjYW4gYmUgbmVjZXNzYXJ5IHRvIGNpcmN1bXZlbnQgc29tZSBvZiB0aGUgc3BlY2lmaWMgbGltaXRhdGlvbnMgb2YgVEQtREZULiBJbiB0aGF0IGZyYW1ld29yaywgdGhlIEJldGhl4oCTU2FscGV0ZXIgbWV0aG9kLCBmb2xsb3dpbmcgYSAmbHQ7aSZndDtHVyZsdDsvaSZndDsgY2FsY3VsYXRpb24gb2YgcXVhc2lwYXJ0aWNsZSBlbmVyZ2llcywgaXMgY2VydGFpbmx5IGFuIGF0dHJhY3RpdmUgYXBwcm9hY2ggd2l0aCB0aGUgc2FtZSBzY2FsaW5nIHdpdGggc3lzdGVtIHNpemUgYXMgVEQtREZULCB0aG91Z2ggaXRzIGFjY3VyYWN5IHJlbWFpbnMgdG8gYmUgY29tcGxldGVseSBkZWZpbmVkLCBhdCBsZWFzdCBmb3IgbW9sZWN1bGFyIHN5c3RlbXMuIEluIHRoZSBwcmVzZW50IHdvcmssIHdlIGludmVzdGlnYXRlIHRoZSBwZXJmb3JtYW5jZXMgb2YgYSBwYXJ0aWFsbHkgc2VsZi1jb25zaXN0ZW50IEJTRS8mbHQ7aSZndDtHVyZsdDsvaSZndDsgYXBwcm9hY2ggaW4gd2hpY2ggdGhlIHN0YXJ0aW5nIERGVCBlaWdlbnZhbHVlcyAoYnV0IG5vdCBlaWdlbnZlY3RvcnMpIGFyZSB1cGRhdGVkLiBXZSBwYXJ0aWN1bGFybHkgZm9jdXMgb24gdGhlIGNvbnZlcmdlbmNlIG9mIHRoZSBjYWxjdWxhdGlvbnMsIHRoZSByZXNpZHVhbCBpbXBhY3Qgb2YgdGhlIHN0YXJ0aW5nIGVpZ2Vuc3RhdGVzIGFuZCB0aGUgc2VsZWN0aW9uIG9mIGFuIGFkZXF1YXRlIGF0b21pYyBiYXNpcyBzZXQuIFRoaXMgc3R1ZHkgcHJvdmlkZXMgc29tZSBndWlkZWxpbmVzIGFsbG93aW5nIHRvIGFwcGx5IEJTRS8mbHQ7aSZndDtHVyZsdDsvaSZndDsgaW4gYSBjb21wdXRhdGlvbmFsbHkgZWZmaWNpZW50IHdheSBhbmQgYWxzbyBoaWdobGlnaHRzIHNvbWUgbGltaXRhdGlvbnMgb2YgdGhlIG5vbi1zZWxmLWNvbnNpc3RlbnQgQlNFLyZsdDtpJmd0O0cmbHQ7L2kmZ3Q7Jmx0O3N1YiZndDswJmx0Oy9zdWImZ3Q7Jmx0O2kmZ3Q7VyZsdDsvaSZndDsmbHQ7c3ViJmd0OzAmbHQ7L3N1YiZndDsgYXBwcm9hY2guJmx0Oy9wJmd0OzwvZGVzY3JpcHRpb24+CiAgPC9kZXNjcmlwdGlvbnM+CiAgPHN1YmplY3RzPgogICAgPHN1YmplY3Q+QmlvcGh5c2ljczwvc3ViamVjdD4KICAgIDxzdWJqZWN0PlNwYWNlIFNjaWVuY2U8L3N1YmplY3Q+CiAgICA8c3ViamVjdCBzY2hlbWVVUkk9Imh0dHA6Ly93d3cuYWJzLmdvdi5hdS9hdXNzdGF0cy9hYnNALm5zZi8wLzZCQjQyN0FCOTY5NkMyMjVDQTI1NzQxODAwMDQ0NjNFIiBzdWJqZWN0U2NoZW1lPSJGT1IiPjI5OTk5IFBoeXNpY2FsIFNjaWVuY2VzIG5vdCBlbHNld2hlcmUgY2xhc3NpZmllZDwvc3ViamVjdD4KICAgIDxzdWJqZWN0Pk1lZGljaW5lPC9zdWJqZWN0PgogICAgPHN1YmplY3Q+UGh5c2lvbG9neTwvc3ViamVjdD4KICAgIDxzdWJqZWN0IHNjaGVtZVVSST0iaHR0cDovL3d3dy5hYnMuZ292LmF1L2F1c3N0YXRzL2Fic0AubnNmLzAvNkJCNDI3QUI5Njk2QzIyNUNBMjU3NDE4MDAwNDQ2M0UiIHN1YmplY3RTY2hlbWU9IkZPUiI+Mzk5OTkgQ2hlbWljYWwgU2NpZW5jZXMgbm90IGVsc2V3aGVyZSBjbGFzc2lmaWVkPC9zdWJqZWN0PgogICAgPHN1YmplY3Q+U29jaW9sb2d5PC9zdWJqZWN0PgogICAgPHN1YmplY3Q+SW1tdW5vbG9neTwvc3ViamVjdD4KICAgIDxzdWJqZWN0IHNjaGVtZVVSST0iaHR0cDovL3d3dy5hYnMuZ292LmF1L2F1c3N0YXRzL2Fic0AubnNmLzAvNkJCNDI3QUI5Njk2QzIyNUNBMjU3NDE4MDAwNDQ2M0UiIHN1YmplY3RTY2hlbWU9IkZPUiI+ODA2OTkgSW5mb3JtYXRpb24gU3lzdGVtcyBub3QgZWxzZXdoZXJlIGNsYXNzaWZpZWQ8L3N1YmplY3Q+CiAgICA8c3ViamVjdCBzY2hlbWVVUkk9Imh0dHA6Ly93d3cuYWJzLmdvdi5hdS9hdXNzdGF0cy9hYnNALm5zZi8wLzZCQjQyN0FCOTY5NkMyMjVDQTI1NzQxODAwMDQ0NjNFIiBzdWJqZWN0U2NoZW1lPSJGT1IiPjE5OTk5IE1hdGhlbWF0aWNhbCBTY2llbmNlcyBub3QgZWxzZXdoZXJlIGNsYXNzaWZpZWQ8L3N1YmplY3Q+CiAgICA8c3ViamVjdD5DYW5jZXI8L3N1YmplY3Q+CiAgPC9zdWJqZWN0cz4KICA8cHVibGlzaGVyPlRheWxvciAmYW1wOyBGcmFuY2lzPC9wdWJsaXNoZXI+CiAgPHB1YmxpY2F0aW9uWWVhcj4yMDE1PC9wdWJsaWNhdGlvblllYXI+CiAgPGRhdGVzPgogICAgPGRhdGUgZGF0ZVR5cGU9IkNyZWF0ZWQiPjIwMTUtMTItMTc8L2RhdGU+CiAgICA8ZGF0ZSBkYXRlVHlwZT0iVXBkYXRlZCI+MjAyMC0wNC0yNzwvZGF0ZT4KICA8L2RhdGVzPgogIDxyZXNvdXJjZVR5cGUgcmVzb3VyY2VUeXBlR2VuZXJhbD0iRGF0YXNldCI+RGF0YXNldDwvcmVzb3VyY2VUeXBlPgogIDxzaXplcz4KICAgIDxzaXplPjY3NDkgQnl0ZXM8L3NpemU+CiAgPC9zaXplcz4KICA8cmVsYXRlZElkZW50aWZpZXJzPgogICAgPHJlbGF0ZWRJZGVudGlmaWVyIHJlbGF0ZWRJZGVudGlmaWVyVHlwZT0iRE9JIiByZWxhdGlvblR5cGU9IklzU3VwcGxlbWVudFRvIj4xMC4xMDgwLzAwMjY4OTc2LjIwMTUuMTExOTkwMTwvcmVsYXRlZElkZW50aWZpZXI+CiAgICA8cmVsYXRlZElkZW50aWZpZXIgcmVsYXRlZElkZW50aWZpZXJUeXBlPSJET0kiIHJlbGF0aW9uVHlwZT0iSXNQcmV2aW91c1ZlcnNpb25PZiI+MTAuNjA4NC9tOS5maWdzaGFyZS4xNjIzMjAxPC9yZWxhdGVkSWRlbnRpZmllcj4KICA8L3JlbG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