Zobrazeno 1 - 10
of 212
pro vyhledávání: '"Mark R. Pederson"'
Publikováno v:
Crystals, Vol 2, Iss 2, Pp 236-247 (2012)
Calculating electron-vibration (vibronic) interaction constants is computationally expensive. For molecules containing N nuclei it involves solving the Schrödinger equation for Ο(3N) nuclear configurations in addition to the cost of determining the
Externí odkaz:
https://doaj.org/article/a6dca4600d0246f6867215ed09138eec
Publikováno v:
Magnetochemistry, Vol 3, Iss 4, p 31 (2017)
Without self-interaction corrections or the use of hybrid functionals, approximations to the density-functional theory (DFT) often favor intermediate spin systems over high-spin systems. In this paper, we apply the recently proposed Fermi–Löwdin-o
Externí odkaz:
https://doaj.org/article/4a430c0d6d6347feae193e3ae9d72798
Publikováno v:
The journal of physical chemistry. A.
The Fermi-Löwdin orbital self-interaction correction (FLOSIC) method effectively provides a transformation from canonical orbitals to localized Fermi-Löwdin orbitals which are used to remove the self-interaction error in the Perdew-Zunger (PZ) fram
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4356067ce7bea2456d2cab5892b9f528
https://pubmed.ncbi.nlm.nih.gov/36598275
https://pubmed.ncbi.nlm.nih.gov/36598275
Autor:
Zahra Hooshmand, Mark R. Pederson
Publikováno v:
Physical Chemistry Chemical Physics. 22:27547-27553
[Mn3O(O2CMe)(dpd3/2)]2 is composed of two monomers each of which contain three Mn atoms at the vertices of an equilateral triangle. A full analysis of the electronic and magnetic structure of the dimer shows that each Mn atom carries a local spin of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a4dc8953f8d07e18f78dbe3f16c7ad68
https://doi.org/10.1039/d0cp04455e
https://doi.org/10.1039/d0cp04455e
Autor:
Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson
Publikováno v:
The Journal of Chemical Physics. 158:084101
A new algorithm based on a rigorous theorem and quantum data computationally mined from element 118 guarantees automated construction of initial Fermi–Löwdin-Orbital (FLO) starting points for all elements in the Periodic Table. It defines a means
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::81223669db0528c21b6eaf25c0354f02
https://doi.org/10.1063/5.0135089
https://doi.org/10.1063/5.0135089
Publikováno v:
Physical Review B. 104
The observation of large swings in the magnetic anisotropy in ligated ${\mathrm{Co}}_{2}$ dimers has motivated further calculations on single-center Co qubits in quasitetrahedral and quasioctahedral symmetries. In all cases our results indicate that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a40b84600178d7fe97aef3a55247056
https://doi.org/10.1103/physrevb.104.134411
https://doi.org/10.1103/physrevb.104.134411
Publikováno v:
Journal of Computational Chemistry. 40:2301-2308
We investigate the energetics and magnetic signatures of the parent molecular magnet Mn12 -Acetate [Mn12 O12 (COOR)16 (H2 O)4 ] and a chemically decomposed version of this structure, in which the four water molecules are converted to hydroxyl groups
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c222648bc5be63c7a3f772d36a70bc08
https://doi.org/10.1002/jcc.26008
https://doi.org/10.1002/jcc.26008
Autor:
Biswajit Santra, John P. Perdew, Mark R. Pederson, Kamal Wagle, Chandra Shahi, Puskar Bhattarai, Koblar A. Jackson
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:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::555512f24e2472f392f3853ffc2b9293
http://arxiv.org/abs/2012.13469
http://arxiv.org/abs/2012.13469
Publikováno v:
Chemical Physics Letters. 780:138952
Fermi orbital descriptors (FODs) play a key role in Fermi-Lowdin orbital self-interaction correction (FLOSIC) calculations used to remove self-interaction from approximate density functionals. Optimal FODs are obtained by minimizing the self-interact
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::32f7dbe600575e13c189ae6374d91ef9
https://doi.org/10.1016/j.cplett.2021.138952
https://doi.org/10.1016/j.cplett.2021.138952
Publikováno v:
Polyhedron. 206:115332
Based upon recent work on the Mn 3 monomer and the Mn(taa) there is an expectation that Mn III centers can exist in local spin states with S = 2 (3 d ↑ ↑ ↑ ↑ ) or S = 1 (3 d ↑ ↑ ↑ ↓ ). While the high-spin states are usually more stabl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eabf98021c3cdf073c3faa1840bbf11c
https://doi.org/10.1016/j.poly.2021.115332
https://doi.org/10.1016/j.poly.2021.115332