Study of Some Simple Approximations to the Non-Interacting Kinetic Energy Functional

Within the framework of density functional theory, a study of approximations to the enhancement factor of the non-interacting kinetic energy functional Ts[ρ] has been presented. For this purpose, the model of Liu and Parr (Liu and Parr, Phys Rev A 1997, 55, 1792) based on a series expansion of Ts[ρ]...

• المؤلف الرئيسي: Salazar, Edison X. (author)
• مؤلفون آخرون: Guarderas, Pedro F. (author), Ludeña, Eduardo V. (author), Cornejo, Mauricio (author), Karasiev, Valentin V. (author)
• التنسيق: article
• منشور في: 2016
• الموضوعات: Density Functional Theory; Enhancement Factor; Kohn-Sham; Hartree-Fock; Kinetic Energy Functional
• الوصول للمادة أونلاين: http://repositorio.ikiam.edu.ec:8080/jspui/handle/RD_IKIAM/76; http://repositorio.ikiam.edu.ec/jspui/handle/RD_IKIAM/76; http://doi:10.1002/qua.25179