Annals of Computational Physics and Material Science(ACPMS)

Department of Mathematics and Physics, Southern University and A&M College, USA

Publications

• Research Article   
  The Completed Density Functional Theory (cDFT) for Accurate Description and Prediction of Properties of Materials
  Author(s): Diola Bagayoko*, Yacouba Issa Diakite, Alle Dioum and Yuriy Malozovsky
  
  The foundational theorems of DFT require, for its correct application, the use of the ground state charge density of a material for calculating its electronic and related properties. The à priori unknown nature of this ground state charge density points to the incomplete nature of the seminal DFT. Mainstream calculations have mostly assumed that results obtained with self-consistent iterations using a single basis set represent the ground state of a material; such results are stationary states among an infinite number of such states – with no relation to the ground state of the material under study. The Completion of DFT [AIP Advance, 4, 127104 (2014)] entailed (a) the introduction of the second corollary to the first DFT theorem and (b) the methodical search for and attainment of the ground state of a material with successive, self-consistent calculations with progressiv.. Read More»
  

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