When: Tomorrow Friday June 3rd from 11:30 AM to 12:30 PM
Where: Cabot Division Room at Mallinckrodt
What: Xavier is up for group meeting
*Long range correction of exchange and correlation density functionals
based on a electrostatic approach*
*
Many of the exchange and correlations (XC) approximations used in
density functional theory do not describe properly the asymptotic
regions. In this talk I will present a method to correct this problem
that can be applied to any functional. The approach is based on
describing the XC functional as an electrostatic potential generated
by a fictitious charge density. The correction, when applied to local
and semi-local XC functionals, improves considerably the calculated
ionization energies for atoms and molecules.*
--
Joel Yuen-Zhou
PhD candidate in Chemical Physics
Harvard University CCB,
12 Oxford St. Mailbox 107,
Cambridge, MA, USA.
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