Jackson KA - Search Results

1

Interpretation and Automatic Generation of Fermi-Orbital Descriptors.

Schwalbe S, Trepte K, Fiedler L, Johnson AI, Kraus J, Hahn T, Peralta JE, Jackson KA, Kortus J. Schwalbe S, et al. Among authors: jackson ka. J Comput Chem. 2019 Dec 15;40(32):2843-2857. doi: 10.1002/jcc.26062. Epub 2019 Sep 10. J Comput Chem. 2019. PMID: 31503364

2

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr.

Kao DY, Withanage K, Hahn T, Batool J, Kortus J, Jackson K. Kao DY, et al. J Chem Phys. 2017 Oct 28;147(16):164107. doi: 10.1063/1.4996498. J Chem Phys. 2017. PMID: 29096512

3

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method.

Withanage KPK, Trepte K, Peralta JE, Baruah T, Zope R, Jackson KA. Withanage KPK, et al. Among authors: jackson ka. J Chem Theory Comput. 2018 Aug 14;14(8):4122-4128. doi: 10.1021/acs.jctc.8b00344. Epub 2018 Jul 24. J Chem Theory Comput. 2018. PMID: 29986131

4

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

Joshi RP, Trepte K, Withanage KPK, Sharkas K, Yamamoto Y, Basurto L, Zope RR, Baruah T, Jackson KA, Peralta JE. Joshi RP, et al. Among authors: jackson ka. J Chem Phys. 2018 Oct 28;149(16):164101. doi: 10.1063/1.5050809. J Chem Phys. 2018. PMID: 30384709

5

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation.

Sharkas K, Li L, Trepte K, Withanage KPK, Joshi RP, Zope RR, Baruah T, Johnson JK, Jackson KA, Peralta JE. Sharkas K, et al. Among authors: jackson ka. J Phys Chem A. 2018 Dec 6;122(48):9307-9315. doi: 10.1021/acs.jpca.8b09940. Epub 2018 Nov 20. J Phys Chem A. 2018. PMID: 30412407

6

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction.

Trepte K, Schwalbe S, Hahn T, Kortus J, Kao DY, Yamamoto Y, Baruah T, Zope RR, Withanage KPK, Peralta JE, Jackson KA. Trepte K, et al. Among authors: jackson ka. J Comput Chem. 2019 Mar 5;40(6):820-825. doi: 10.1002/jcc.25767. Epub 2018 Dec 27. J Comput Chem. 2019. PMID: 30589095

7

Comment on "Additional Insights Between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT".

Jackson KA, Withanage KPK, Peralta JE. Jackson KA, et al. J Phys Chem A. 2019 May 16;123(19):4322-4323. doi: 10.1021/acs.jpca.9b02516. Epub 2019 May 6. J Phys Chem A. 2019. PMID: 31009221 No abstract available.

8

Stretched or noded orbital densities and self-interaction correction in density functional theory.

Shahi C, Bhattarai P, Wagle K, Santra B, Schwalbe S, Hahn T, Kortus J, Jackson KA, Peralta JE, Trepte K, Lehtola S, Nepal NK, Myneni H, Neupane B, Adhikari S, Ruzsinszky A, Yamamoto Y, Baruah T, Zope RR, Perdew JP. Shahi C, et al. Among authors: jackson ka. J Chem Phys. 2019 May 7;150(17):174102. doi: 10.1063/1.5087065. J Chem Phys. 2019. PMID: 31067878

9

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory.

Johnson AI, Withanage KPK, Sharkas K, Yamamoto Y, Baruah T, Zope RR, Peralta JE, Jackson KA. Johnson AI, et al. Among authors: jackson ka. J Chem Phys. 2019 Nov 7;151(17):174106. doi: 10.1063/1.5125205. J Chem Phys. 2019. PMID: 31703485

10

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction.

Zope RR, Yamamoto Y, Diaz CM, Baruah T, Peralta JE, Jackson KA, Santra B, Perdew JP. Zope RR, et al. Among authors: jackson ka. J Chem Phys. 2019 Dec 7;151(21):214108. doi: 10.1063/1.5129533. J Chem Phys. 2019. PMID: 31822080

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

221 results

Search Page

Filters