University of Cambridge > Talks.cam > Electronic Structure Discussion Group > Real space calculation of response functions using non-diagonal supercells

  Browse A-Z

Log in

University Account External (via Google)

🔐 Log In

Information on

Subscribing to talksdetails Finding a talkdetails Adding a talkdetails Disseminating talksdetails Help and Documentationdetails

ℹī¸ Information

Real space calculation of response functions using non-diagonal supercells

Download to your calendar using vCal

If you have a question about this talk, please contact Dr. Mike Towler .

We study the direct calculation of response functions using real space methods. By considering supercell matrices with non-zero off-diagonal elements, we show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with fractional coordinates k = ( m1/n1, m2/n2, m3/n3 ), where m1/n1, m2/n2, and m3/n3 are reduced fractions, using a supercell containing l_123 primitive cells, where l_123 is the lowest common multiple of n1, n2, and n3. Utilizing such supercells facilitates the performance of real space first principles vibrational calculations using Brillouin zone grids of unprecedented size. We calculate highly converged values of the zero-point renormalization to the thermal and optical band gaps of diamond arising from electron-phonon coupling. The use of non-diagonal supercell matrices enables real space methods to address problems that were previously only accessible to perturbative methods.

This talk is part of the Electronic Structure Discussion Group series.

This talk is included in these lists:

Note that ex-directory lists are not shown.

Other lists

Level 5 Seminar Room, MRC LMB English Faculty Lecture Room GR-06/07, 9 West Road, Sidgwick Site. Statistical Laboratory Graduate Seminars

Other talks

Title TBC Title to be confirmed Together Now: Cooperation and Collaboration in Social Art Practice Title tbc Angular analyses of b -> s ee decays at LHCb Group Work
 

Š 2006-2025 Talks.cam, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity