Orbital-free kinetic-energy functionals for first-principles molecular dynamics

1994 ◽  
Vol 49 (8) ◽  
pp. 5220-5226 ◽  
Author(s):  
Enrico Smargiassi ◽  
Paul A. Madden
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
First Principles ◽  
Energy Functionals ◽  
Orbital Free ◽  
First Principles Molecular Dynamics

KINETIC ENERGY FUNCTIONALS: EXACT ONES FROM ANALYTIC MODEL WAVE FUNCTIONS AND APPROXIMATE ONES IN ORBITAL-FREE MOLECULAR DYNAMICS

2010 ◽  
Vol 24 (25n26) ◽  
pp. 5139-5151
Author(s):  
VALENTIN V. KARASIEV ◽  
XABIER LOPEZ ◽  
JESUS M. UGALDE ◽  
EDUARDO V. LUDEÑA
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
Density Functional ◽  
Particle System ◽  
Functional Expression ◽  
Mass System ◽  
Local Scaling ◽  
Energy Functionals ◽  
New Family ◽  
Orbital Free

We consider the problem of constructing kinetic energy functionals in density functional theory. We first discuss the functional generated through the application of local-scaling transformations to the exact analytic wavefunctions for the Hookean model of 4He (a finite mass three-particle system), and contrast this result with a previous one for ∞He (infinite mass system). It is shown that an exact non-Born-Oppenheimer treatment not only leads to mass-correction terms in the kinetic energy, but to a basically different functional expression. In addition, we report and comment on some recently advanced approximate kinetic energy functionals generated in the context of the constraint-based approach to orbital-free molecular dynamics. The positivity and non-singularity of a new family of kinetic energy functionals specifically designed for orbital-free molecular dynamics is discussed. Finally, we present some conclusions.

scholarly journals The melting point of lithium: an orbital-free first-principles molecular dynamics study

2013 ◽  
Vol 111 (22-23) ◽  
pp. 3448-3456 ◽  
Author(s):  
Mohan Chen ◽  
Linda Hung ◽  
Chen Huang ◽  
Junchao Xia ◽  
Emily A. Carter
Keyword(s):  
Molecular Dynamics ◽  
Melting Point ◽  
First Principles ◽  
Orbital Free ◽  
First Principles Molecular Dynamics
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