Nonlocal orbital-free kinetic energy density functional for semiconductors
作者： Chen Huang , Emily A. Carter
DOI: 10.1103/PHYSREVB.81.045206
关键词: Charge density 、 Condensed matter physics 、 Density of states 、 Thomas–Fermi model 、 Kinetic energy 、 Physics 、 Time-dependent density functional theory 、 Electronic density 、 Local-density approximation 、 Density functional theory
摘要: We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based on the expected asymptotic behavior of its susceptibility function. The KEDF’s kernel depends …
harvard.edu
sci-hub.se 参考文章(50)
E. A. Carter, Challenges in modeling materials properties without experimental input. Science. ,vol. 321, pp. 800- 803 ,(2008) , 10.1126/SCIENCE.1158009
W. Kohn, L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects Physical Review. ,vol. 140, pp. 1133- 1142 ,(1965) , 10.1103/PHYSREV.140.A1133
P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas Physical Review. ,vol. 136, pp. 864- 871 ,(1964) , 10.1103/PHYSREV.136.B864
Linda Hung, Emily A. Carter, Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics Chemical Physics Letters. ,vol. 475, pp. 163- 170 ,(2009) , 10.1016/J.CPLETT.2009.04.059
Stefan Goedecker, Linear scaling electronic structure methods Reviews of Modern Physics. ,vol. 71, pp. 1085- 1123 ,(1999) , 10.1103/REVMODPHYS.71.1085
Enrico Smargiassi, Paul A. Madden, Free-energy calculations in solids from first-principles molecular dynamics: Vacancy formation in sodium Physical Review B. ,vol. 51, pp. 117- 128 ,(1995) , 10.1103/PHYSREVB.51.117
Karin M Carling, Emily A Carter, Orbital-free density functional theory calculations of the properties of Al, Mg and Al–Mg crystalline phases Modelling and Simulation in Materials Science and Engineering. ,vol. 11, pp. 339- 348 ,(2003) , 10.1088/0965-0393/11/3/307
Gregory Ho, Mitchell T. Ong, Kyle J. Caspersen, Emily A. Carter, Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory Physical Chemistry Chemical Physics. ,vol. 9, pp. 4951- 4966 ,(2007) , 10.1039/B705455F
Ben J. Jesson, Paul A. Madden, Ab initio determination of the melting point of aluminum by thermodynamic integration Journal of Chemical Physics. ,vol. 113, pp. 5924- 5934 ,(2000) , 10.1063/1.1290701
Chen Huang, Emily A. Carter, Transferable local pseudopotentials for magnesium, aluminum and silicon. Physical Chemistry Chemical Physics. ,vol. 10, pp. 7109- 7120 ,(2008) , 10.1039/B810407G