Can orbital-free density functional theory simulate molecules

Journal of Chemical Physics

Volumn 136, Issue 8, 2012, Pages

  Xia, Junchao ^a   Huang, Chen ^b   Shin, Ilgyou ^b   Carter, Emily A ^a,b  

^a Princeton University   (United States)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION ENERGIES; BONDING REGION; COVALENT SYSTEMS; COVALENTLY BONDED; DENSITY FUNCTIONALS; DENSITY GRADIENTS; ELECTRON KINETIC ENERGY; ENERGY ORDERINGS; EQUILIBRIUM BOND LENGTH; FIRST PRINCIPLES METHOD; GROUND-STATE ELECTRONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOMONUCLEAR DIATOMIC MOLECULES; KINETIC ENERGY DENSITY; LARGE SYSTEM; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MAGNETIC STATE; NONLOCAL; NONLOCAL TERM; ORBITAL-FREE DENSITY FUNCTIONAL THEORY; ORBITALS; POLARIZATION DISTRIBUTIONS; PREFACTORS; SCALING COMPUTATION; SINGLET STATE; TWO PARAMETER;

CARRIER CONCENTRATION; CHEMICAL BONDS; DIMERS; ELECTRON DENSITY MEASUREMENT; KINETIC ENERGY; MOLECULES; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 84863257782     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3685604     Document Type: Article

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