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of 321
pro vyhledávání: '"Pederson, Mark R"'
Frustrated triangular molecular magnets (MMs) with anti-ferromagnetic ground states (GS) are an important class of magnetic systems with potential applications in quantum information processing. The two-fold degenerate GS of these molecules, characte
Externí odkaz:
http://arxiv.org/abs/2402.10807
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to chara
Externí odkaz:
http://arxiv.org/abs/2303.17737
Frustrated triangular molecular magnets are a very important class of magnetic molecules since the absence of inversion symmetry allows an external electric field to couple directly with the spin chirality that characterizes their ground state. The s
Externí odkaz:
http://arxiv.org/abs/2212.04066
Autor:
Bylaska, Eric J., Panyala, Ajay, Bauman, Nicholas P., Peng, Bo, Pathak, Himadri, Mejia-Rodriguez, Daniel, Govind, Niranjan, Williams-Young, David B., Aprà, Edoardo, Bagusetty, Abhishek, Mutlu, Erdal, Jackson, Koblar A., Baruah, Tunna, Yamamoto, Yoh, Pederson, Mark R., Withanage, Kushantha P. K., Pedroza-Montero, Jesús N., Bilbrey, Jenna A., Choudhury, Sutanay, Firoz, Jesun
Publikováno v:
Journal of Chemical Physics; 10/21/2024, Vol. 161 Issue 15, p1-31, 31p
Autor:
Wagle, Kamal, Santra, Biswajit, Bhattarai, Puskar, Shahi, Chandra, Pederson, Mark R., Jackson, Koblar A., Perdew, John P.
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-L\"owdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to
Externí odkaz:
http://arxiv.org/abs/2012.13469
Autor:
Maniar, Rohan, Withanage, Kushantha P. K., Shahi, Chandra, Kaplan, Aaron D., Perdew, John P., Pederson, Mark R.
Publikováno v:
Journal of Chemical Physics; 4/14/2024, Vol. 160 Issue 14, p1-9, 9p
Publikováno v:
J. Chem. Phys. 151, 174104 (2019)
The chiral $Fe_3O(NC_5H_5)_3(O_2CC_6H_5)_6$ molecular cation, with C$_3$ symmetry, is composed of three six-fold coordinated spin-carrying Fe$^{3+}$ cations that form a perfect equilateral triangle. Experimental reports demonstrating the spin-electri
Externí odkaz:
http://arxiv.org/abs/1909.08803
Publikováno v:
Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-9, 9p
Autor:
Pederson, Mark R., Withanage, Kushantha P. K., Hooshmand, Zahra, Johnson, Alex I., Baruah, Tunna, Yamamoto, Yoh, Zope, Rajendra R., Kao, Der-You, Shukla, Priyanka B., Johnson, J. Karl, Peralta, Juan E., Jackson, Koblar A.
Publikováno v:
Journal of Chemical Physics; 2023, Vol. 159 Issue 15, p1-13, 13p
Publikováno v:
Phys. Rev. A 95, 052505 (2017)
The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-L\"{o}wdin-orbital self-inte
Externí odkaz:
http://arxiv.org/abs/1703.10742