Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures

✍ Scribed by R. Carbó-Dorca; E. Besalú

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 151 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21537

✦ Synopsis

Abstract

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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010