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Fast treatment of pi-stacking using Density Functional Theory.

Sharapov, Andrey (2013) Fast treatment of pi-stacking using Density Functional Theory. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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In this work, we concentrate on various unconventional Density
Functional Theory approaches for calculations of electronic
structure of molecules. In particular, we are motivated by gaining
substantial speed-up of such calculations. Firstly, explore the
Orbital-Free Density Functional Theory and show how one can
compute the energies of dimers by performing large-scale
optimization with more than a million variables. We also show
that this approach does not give satisfactory results. Secondly,
we investigate tight-binding methods and in particular show
that Harris approximation gives good results when applied to
calculations of energies of dimers. In the last section, we apply
Harris approximation to molecular packing optimization,and show that
the SPSA algorithm is capable of finding all minima of the energy surface.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee CoChairHutchison, Geoffreygeoffh@pitt.eduGEOFFH
Committee CoChairDuncan,
Committee MemberJasnow, Davidjasnow@pitt.eduJASNOW
Committee MemberAdam, Leibovichakl2@pitt.eduAKL2
Committee MemberDutt, Gurudevgdutt@pitt.eduGDUTT
Date: 24 July 2013
Date Type: Publication
Defense Date: 8 April 2013
Approval Date: 24 July 2013
Submission Date: 17 April 2013
Access Restriction: 1 year -- Restrict access to University of Pittsburgh for a period of 1 year.
Number of Pages: 116
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Physics
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: DFT,Harris approximation,Orbital Free DFT
Date Deposited: 24 Jul 2013 19:41
Last Modified: 15 Nov 2016 14:11


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