Kinetic energy density for orbital‐free density functional calculations by axiomatic approach. Issue 12 (13th March 2017)

• Record Type: Journal Article
• Authors: Alharbi, Fahhad H.; Kais, Sabre
• Is Part Of: International journal of quantum chemistry. Volume 117:Issue 12(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-03-13
• Subjects: kinetic energy density -- kinetic energy density functionals -- large‐scale calculations -- orbital‐free density functional theory; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25373
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: An axiomatic approach is herein used to determine the physically acceptable forms for general D ‐dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one‐point KEDFs. By statistically training the KEDF forms on a model problem of noninteracting kinetic energy in 1D (six terms only), the mean relative accuracy for 1000 randomly generated potentials is found to be better than the standard KEDF by several orders of magnitudes. The accuracy improves with the number of occupied states and was found to be better than 10 − 4 for a system with four occupied states. Furthermore, we show that free fitting of the coefficients associated with known KEDFs approaches the exactly analytic values. The presented approach can open a new route to search for physically acceptable kinetic energy density functionals and provide an essential step toward more accurate large‐scale orbital free density functional theory calculations. Abstract : An axiomatic approach is used to determine the physically acceptable forms for general D‐dimensional kinetic energy density functionals. The presented approach can open a new route to search for physically acceptable kinetic energy density functionals and provide an essential step toward more accurate large‐scale orbital free density functional theory calculations.