Maximum principles in DFT from reciprocal variational problem

✍ Scribed by Katarzyna Tkacz-Śmiech; W. S. Ptak

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 111 KB
• Volume: 65
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)65:5<499::aid-qua14>3.0.co;2-z

✦ Synopsis

Formalism of density-functional theory DFT is based on the calculus of variation. In the Hohenberg and Kohn theorem, a variational equation minimizing electronic energy with respect to an electron density is constructed. The calculus of variation allows one to formulate a problem which is reciprocal to an original one. Also, we may consider the problem of finding the electron density determining a given energy w x w x E s E for a maximum number N s N of the electrons forming the system. In this work, the reciprocal variational problem is discussed. Mathematical considerations are Ž followed by a presentation of an application of the reciprocal problem maximum . entropy principle . Other possibilities of the applications are sketched.