Ionization energy: sd transfer error and Perdew-Zunger self-interaction correction energy penalty in 3d atoms

Autor: Maniar, Rohan, Shukla, Priyanka B., Johnson, J. Karl, Jackson, Koblar A., Perdew, John P.

To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been defined as

Externí odkaz: http://arxiv.org/abs/2409.07438

Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods

Autor: Mishra, Prakash, Yamamoto, Yoh, Johnson, J. Karl, Jackson, Koblar A., Zope, Rajendra R., Baruah, Tunna

Publikováno v: J. Chem. Phys. 156, 014306 (2022)

We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B, {\bf 23}, 5048 (1981)] self-interaction-correction (PZSIC), a

Externí odkaz: http://arxiv.org/abs/2205.05802

Resonance Raman intensity analysis of photoactive metal-organic frameworks.

Autor: Brennan, Joe, Choi, Tae Hoon, Soilis, Zoe M., Rosi, Nathaniel L., Johnson, J. Karl, Frontiera, Renee

Publikováno v: Journal of Chemical Physics; 7/21/2024, Vol. 161 Issue 3, p1-9, 9p

Generating Plans that Predict Themselves

Autor: Fisac, Jaime F., Liu, Chang, Hamrick, Jessica B., Sastry, S. Shankar, Hedrick, J. Karl, Griffiths, Thomas L., Dragan, Anca D.

Publikováno v: Jaime F. Fisac, Chang Liu, Jessica B. Hamrick, S. Shankar Sastry, J. Karl Hedrick, Thomas L. Griffiths, and Anca D. Dragan. "Generating Plans that Predict Themselves". Workshop on Algorithmic Foundations of Robotics (WAFR), 2016

Collaboration requires coordination, and we coordinate by anticipating our teammates' future actions and adapting to their plan. In some cases, our teammates' actions early on can give us a clear idea of what the remainder of their plan is, i.e. what

Externí odkaz: http://arxiv.org/abs/1802.05250

Room for improvement in the initial martini 3 parameterization of peptide interactions

Autor: Spinti, J. Karl, Neiva Nunes, Fernando, Melo, Manuel N.

Publikováno v: In Chemical Physics Letters 16 May 2023 819