Bayesian approach to electron correlation in density functional theory

• Published in: Annalen der Physik Vol. 524; no. 12; pp. 822 - 825
• Main Authors: Tsekov, R., Vayssilov, G.N.
• Format: Journal Article
• Language: English
• Published: Berlin WILEY-VCH Verlag 01.12.2012; WILEY‐VCH Verlag; Wiley Subscription Services, Inc
• Subjects: Bayesian approach; DFT; electron correlation
• ISSN: 0003-3804; 1521-3889
• DOI: 10.1002/andp.201200101

In the present communication we applied the Bayesian conditional probability approach to the wave function of a many‐electron system that resulted in the appearance of a quantum vector potential in the DFT Schrödinger equation due to electron correlation, apart from the correlation energy term. Mathematically, the effect of this vector potential is equivalent to a magnetic field that corresponds in particular to a conservative irrotational one if it is considered in connection with the correlation potential. An analysis of the effect of the correlation momentum on the electronic transitions suggested that the electron correlation increases the transition probability. The Bayesian conditional probability approach is applied to the wave function of a many‐electron system and results in the appearance of a quantum vector potential in the DFT Schrödinger equation due to electron correlation, apart from the correlation energy term. An analysis of the effect of the correlation momentum on the electronic transitions suggested that the electron correlation increases the transition probability.