2026-04-14T02:27:02Zhttps://recercat.cat/oai/request

oai:recercat.cat:10256/154922024-06-18T13:53:34Zcom_2072_452955com_2072_2054col_2072_453073

2024-06-18T13:53:34Z urn:hdl:10256/15492 Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures Carbó-Dorca, Ramon Besalú i Llorà, Emili Química quàntica Quantum chemistry Quàntums, Teoria dels Quantum theory Electrons -- Distribució Electron distribution The so-called holographic electron density theorem (HEDT) is analyzed from an algebraic perspective, and a brief analytical point of view is also given. The connection of the HEDT with quantum similarity measures (QSM) over electronic density functions (DF) is studied using GTO functions, atomic ASA DF, and promolecular ASA DF. Restricted integration of QSM over a box of finite side length is discussed for all this DF. This work emphasizes the geometric aspects of HEDT, but for the sake of completeness, some analytical insight based on a general Taylor series expansion is also given at the end Contract/grant sponsor: Spanish Ministerio de Educación y Ciencia; contract/grant number: CTQ2009-09370/BQU 2024-06-18T13:53:34Z 2024-06-18T13:53:34Z info:eu-repo/date/embargoEnd/2026-01-01 2010-10-01 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion peer-reviewed http://hdl.handle.net/10256/15492 info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.21537 info:eu-repo/semantics/altIdentifier/issn/0192-8651 info:eu-repo/semantics/altIdentifier/eissn/1096-987X MEC/PN 2009-2011/CTQ2009-09370/BQU Tots els drets reservats info:eu-repo/semantics/embargoedAccess Wiley © Journal of Computational Chemistry, 2010, vol. 31, núm. 13, p. 2452-2462 Articles publicats (D-Q)