- Home
- Search Results
- Page 1 of 1
Search for: All records
-
Total Resources3
- Resource Type
-
0000000003000000
- More
- Availability
-
21
- Author / Contributor
- Filter by Author / Creator
-
-
Gavini, Vikram (3)
-
Kanungo, Bikash (3)
-
Shahi, Chandra (2)
-
Bhetwal, Pradeep (1)
-
Kaplan, Aaron D (1)
-
Kaplan, Aaron D. (1)
-
Khanna, Vaibhav (1)
-
Perdew, John P (1)
-
Perdew, John P. (1)
-
Sah, Raj K (1)
-
Tewari, Ambuj (1)
-
Zimmerman, Paul M (1)
-
#Tyler Phillips, Kenneth E. (0)
-
#Willis, Ciara (0)
-
& Abreu-Ramos, E. D. (0)
-
& Abramson, C. I. (0)
-
& Abreu-Ramos, E. D. (0)
-
& Adams, S.G. (0)
-
& Ahmed, K. (0)
-
& Ahmed, Khadija. (0)
-
- Filter by Editor
-
-
& Spizer, S. M. (0)
-
& . Spizer, S. (0)
-
& Ahn, J. (0)
-
& Bateiha, S. (0)
-
& Bosch, N. (0)
-
& Brennan K. (0)
-
& Brennan, K. (0)
-
& Chen, B. (0)
-
& Chen, Bodong (0)
-
& Drown, S. (0)
-
& Ferretti, F. (0)
-
& Higgins, A. (0)
-
& J. Peters (0)
-
& Kali, Y. (0)
-
& Ruiz-Arias, P.M. (0)
-
& S. Spitzer (0)
-
& Sahin. I. (0)
-
& Spitzer, S. (0)
-
& Spitzer, S.M. (0)
-
(submitted - in Review for IEEE ICASSP-2024) (0)
-
-
Have feedback or suggestions for a way to improve these results?
!
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
This work examines the impact of locally imposed constraints in Density Functional Theory (DFT). Using a metric referred to as the extent of violation index (EVI), we quantify how well exchange‐correlation functionals adhere to local constraints. Applying EVIs to a diverse set of molecules for GGA functionals reveals constraint violations, particularly for semi‐empirical functionals. We leverage EVIs to explore potential connections between these violations and errors in chemical properties. While no correlation is observed for atomization energies, a significant statistical correlation emerges between EVIs and total energies. Similarly, the analysis of reaction energies suggests weak positive correlations for specific constraints. However, definitive conclusions about error cancellation mechanisms cannot be made at this time. These observations revealed by EVIs may be useful for consideration when designing future generations of semilocal functionals.more » « lessFree, publicly-accessible full text available January 5, 2026
-
Kaplan, Aaron D; Shahi, Chandra; Sah, Raj K; Bhetwal, Pradeep; Kanungo, Bikash; Gavini, Vikram; Perdew, John P (, Journal of Chemical Theory and Computation)
-
Kanungo, Bikash; Kaplan, Aaron D.; Shahi, Chandra; Gavini, Vikram; Perdew, John P. (, The Journal of Physical Chemistry Letters)
An official website of the United States government
