Publications
Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations
Wenhui Mi, Kai Luo, S. B. Trickey, and Michele Pavanello [Chemical Reviews, 123, 12039-12104 (2023)]
Reworking the Tao-Mo exchange-correlation functional: I. Reconsideration and Simplification
H. Francisco, A.C. Cancio, and S.B. Trickey [J. Chem. Phys. 159, 214102 [9 pp] (2023)]
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Reworking the Tao-Mo exchange-correlation functional: II. De-orbitalization
H. Francisco, A.C. Cancio, and S.B. Trickey [J. Chem. Phys. 159, 214103 [12 pp] (2023)]
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Transition Temperature for Spin-Crossover Materials with the Mean Value Ensemble Hubbard-U Correction
Angel Albavera-Mata, Richard G. Hennig, and S.B. Trickey [J. Phys. Chem. A 127, 7646 (2023)]
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Some Problems in Density Functional Theory
Jeffrey Wrighton, Angel Albavera-Mata, Héctor Francisco Rodríguez, Tun Sheng Tan, Antonico C. Cancio, J.W. Dufty, and S.B. Trickey [Lett. Math. Phys. 113, 41 (2023); DOI: 10.1007/s11005-023-01649-z]
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High-temperature Self-energy Corrections to X-ray Absorption Spectra
Tun Sheng Tan, J.J. Kas, S.B. Trickey and J.J. Rehr [Phys. Rev. B 107, 115122 (2023); arXiv 2208.02930]
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Mean Value Ensemble Hubbard-U Correction for Spin-Crossover Molecules
Angel Albavera-Mata, S.B. Trickey and Richard G. Hennig [J. Phys. Chem. Lett. 13, 12049-12054 (2022)]
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All-Electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package
Long Zhang, Anton Kozhevnikov, Thomas Schulthess, S.B. Trickey, and Hai-Ping Cheng [J. Chem. Phys. 158, 234801 (2023); DOI =10.1063/5.0139497]
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Andrew Michael Teale, Trygve Helgaker, Andreas Savin, Carlo Adano, Bálint Aradi, Alexei V. Arbuznikov, Paul Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily Ann Carter, Pratim K. Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O Jones, Martin Kaupp, Andreas Koster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Melvyn P. Levy, Mathieu Lewin, SB Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John Perdew, Katarzyna Pernal, Pascal Pernot, P. Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J Tozer, Samuel Trickey , Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesolowski, Xin Xu and Weitao Yang [Phys. Chem. Chem. Phys. 24, 28700-28781 (2022); DOI = 10.1039/D2CP02827A]
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Hardness of Molecules and Bandgap of Solids from a Generalized Gradient Approximation Exchange Energy Functional
Javier Carmona-Espindola, Anaid Flores, José L. Gázquez, Alberto Vela, and S. B. Trickey, [J. Chem. Phys. 157, 114109 (2022)]
Dipole Switching by Intramolecular Electron Transfer in Single-Molecule Magnetic Complex [Mn12O12(O2CR)16(H2O)4]
Dmitry Skachkov, Shuang-Long Liu, Jia Chen, George Christou, Arthur F. Hebard, Xiao-Guang Zhang, Samuel B. Trickey, and Hai-Ping Cheng [J. Phys. Chem. A 126, 5265--5272 (2022)]
Structure and Correlations for Harmonically Confined Charges
Jeffrey Wrighton and James Dufty [Adv. Quantum Chem. 85, 39-55 (2022) (J.R. Sabin Festschrift), https://doi.org/10.1016/bs.aiq.2022.04.003]
On the Liquid - liquid Transition of Dense Hydrogen
Valentin V. Karasiev, Joshua Hinz, S.X. Hu, and S.B. Trickey [Nature, 600, E12 (2021); arXiv 2012.13835]
Barriers to Predictive High-throughput Screening for Spin-crossover
Daniel Mejía-Rodríguez, Angel Albavera-Mata, Eric Fonseca, Dianteng Chen, H-P. Cheng, Richard G. Hennig, and S.B. Trickey [Comput. Mat. Sci 206, 111161 (2022).]
Performance Enhancement of APW+lo calculations by Simplest Separation of Concerns
Long Zhang, Anton Kozhevnikov, Thomas Schulthess, Hai-Ping Cheng, and S.B. Trickey [Computation 10, 43 (2022).]
Variational Properties of Auxiliary Density Functionals
Daniel Mejía-Rodríguez and S.B. Trickey [Theor. Chem. Accounts (deMon2K topical issue),140, 37 (2021)]
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Spin-Crossover From a Well-Behaved, Low-Cost meta-GGA Density Functional
Daniel Mejía-Rodríguez and S.B. Trickey [J. Phys. Chem. A 124, 9889 (2020); doi:10.1021/acs.jpca.0c08883 ; arXiv 2009.07808]
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