Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method

Details Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method

2010-06-28

arxiv.org/abs/1006.5420v1

Physics

Condensed Matter

Materials Science

Scientific paper

We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separated hybrid functional within the generalized Kohn-Sham approach to density functional theory. Its key element is the choice of a range-separation parameter such that Koopmans' theorem for both the neutral and anionic is obeyed as closely as possible. We demonstrate the validity, accuracy, and advantages of this approach on first, second, and third row atoms, the oligoacene family of molecules, and a set of hydrogen-passivated silicon nanocrystals. This extends the quantitative usage of density functional theory to an area long believed to be outside its reach.

Affiliated with

Also associated with

No associations

Rating

Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-617509