Abstract
ABSTRACT Two new methods of performing ab initio molecular dynamics calculations are discussed. The first method is a completely general approach requiring variational fitting of the exchange-correlation energy density on a grid of points. The second method avoids the grid of points, but is restricted to the Xα functional. These methods are based on Kohn-Sham density functional theory in which the charge density is fitted variationally. The linear combination of Gaussian-type orbitals approach is used to construct the orbital and localpotential basis sets. Variable occupation numbers for the Kohn-Sham orbitals are used to model the configurational mixing which occurs upon bond formation/dissociation. Applications to the reaction of two linear ozone molecules, a collinear (NO)12 system, and the excited state dynamics of halide photodissociation are presented.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
