Sharapov, Andrey
(2013)
Fast treatment of pi-stacking using Density Functional Theory.
Doctoral Dissertation, University of Pittsburgh.
(Unpublished)
Abstract
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.
Share
| Citation/Export: |
|
| Social Networking: |
|
Details
| Item Type: |
University of Pittsburgh ETD
|
| Status: |
Unpublished |
| Creators/Authors: |
|
| ETD Committee: |
|
| 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 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/18448 |
Metrics
Monthly Views for the past 3 years
Plum Analytics
Actions (login required)
 |
View Item |
![[feed]](/images/feed-icon-32x32.png){kind=icon}