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)]

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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]

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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)]

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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)]

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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]

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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]

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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).]

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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).]

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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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Meta-GGA Performance in Solids at Almost GGA Cost

Daniel Mejía-Rodríguez and S.B. Trickey [Phys. Rev. B 102, 121109(R) (2020); arXiv 2008.12420]

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Local pressure for inhomogeneous fluids

James Dufty, Jeffrey Wrighton, and Kai Luo [AIChE Journal, 67, e17323 (2021); arXiv 2008.11709 ] 19 July 2021 Beware that the original published version of this paper was retracted by the publisher because of major misformatting introduced between author's final proof and publication. The version linked here is the corrected replacement.

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NWChem: Past, present, and future

E. Aprà, E.J. Bylaska, W.A. de Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J.J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F.W. Aquino, R. Atta-Fynn, J. Autschbach, N.P. Bauman, J.C. Becca, D.E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G.N. Chuev, C.J. Cramer, J. Daily, M.J.O. Deegan, T.H. Dunning Jr., M. Dupuis, K. G. Dyall, G.I. Fann, S.A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E.D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B.G. Johnson, H. Jónsson, R.A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R.D. Lins, R.J. Littlefield, A.J. Logsdail, K. Lopata, W. Ma, A.V. Marenich, J. Martín del Campo, D. Mejía Rodríguez, J.E. Moore, J.M. Mullin, T. Nakajima, D.R. Nascimento, J.A. Nichols, P.J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R.M. Richard, P. Sadayappan, G.C. Schatz, W.A. Shelton, D.W. Silverstein, D.M.A. Smith, T.A. Soares, D. Song, M. Swart, H.L. Taylor, G. S. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K.D. Vogiatzis, D. Wang, J.H. Weare, M.J. Williamson, T.L. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R.J. Harrison, [J. Chem. Phys. 152, 184102 (2020)]

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Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen

Joshua Hinz, Valentin V. Karasiev, S.X. Hu, Mohamed Zaghoo, Daniel Mejía-Rodríguez, S.B. Trickey, and L. Calderín [Phys. Rev. Res. 2, 032065(R) (2020); arXiv 2002.05594v2]

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Generalized gradient approximations with local parameters

Angel Albavera-Mata, Karla Botello-Mancilla, S. B. Trickey, José L. Gázquez, and Alberto Vela [Phys. Rev. B 102, 035129 (2020)]

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Generalized hydrodynamics revisited

J. Dufty, Kai Luo, and J. Wrighton [Phys. Rev. Res. 2, 023036 [19 pp] (2020); arXiv 2002.01549]

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Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces

Dongdong Kang, K. Luo, K. Runge, and S.B. Trickey [Matter Radiat. Extremes 5, 064403 (2020)]

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Towards accurate orbital-free simulations: a generalized gradient approximation for the non-interacting free-energy density functional

K. Luo, V.V. Karasiev, and S.B. Trickey [Phys. Rev. B 101, 075116 (2020); arXiv 2001.10602]

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Negative electron affinities and derivative discontinuity contribution from a generalized gradient approximation exchange functional

J. Carmona-Espíndola, J.L. Gázquez, Alberto Vela, and S.B. Trickey [J. Phys. Chem. A, 124, 1334-1342 (2020); DOI: 10.1021/acs.jpca.9b10956 ]

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Comment on "Regularized SCAN functional" [J. Chem. Phys. 150, 161101 (2019)]

Daniel Mejía-Rodríguez and S.B. Trickey [J. Chem. Phys. 151, 207101 (2019)]

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Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional

Daniel Mejía-Rodríguez and S.B. Trickey [Phys. Rev. B 100, 041113(R) (2019); arXiv 1905.01292]

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Status of free-energy representations for the homogeneous electron gas

V.V. Karasiev, S.B. Trickey, and J.W. Dufty [Phys. Rev. B 99, 195134 (2019)]

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Generalized gradient approximation Exchange Functional with Near-best-semilocal Performance

J. Carmona-Espíndola, J.L. Gázquez, Alberto Vela, and S.B. Trickey [J. Chem. Theory Comput. 15, 303-310 (2019)]

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Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids

Daniel Mejía-Rodríguez and S.B. Trickey [Phys. Rev. B 98, 115161 (2018); arXiv 1807.09216]

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A Simple Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional

Kai Luo, V.V. Karasiev, and S.B. Trickey [Phys. Rev. B 98, 041111(R) (2018); arXiv 1806.05205]

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Density Response from Kinetic Theory and Time Dependent Density Functional Theory for Matter Under Extreme Conditions

James W. Dufty, Kai Luo, and S.B. Trickey [Phys. Rev. E 98, 033203 (2018); arXiv 1805.06509]

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Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions

Valentin V. Karasiev, James W. Dufty, and S.B. Trickey [Phys. Rev. Lett. 120, 076401 (2018); arXiv 1612.06266v3]

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Kinetic Theory for Strongly Coupled Coulomb Systems

James Dufty and Jeffrey Wrighton [Phys. Rev. E 97, 012149 (2018); arXiv 1712.01498]

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Trivial Constraints on Orbital-free Kinetic Energy Density Functionals

Kai Luo and S.B. Trickey [Chem. Phys. Lett., 695 190 (2018); arXiv 1711.04014v2]

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Deorbitalization Strategies for meta-GGA Exchange-Correlation Functionals

Daniel Mejía-Rodríguez and S.B. Trickey [Phys. Rev. A 96, 052512 (2017); arXiv 1710.06032]

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On the Kubo-Greenwood Model for Electron Conductivity

James Dufty, Jeffrey Wrighton, Kai Luo, and S.B. Trickey [Contrib. Plasma Phys. 58, 150-154 (2018); doi:10.1002/ctpp.201700102; arXiv 1709.04732]

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Accurate Anisotropic Gaussian Type Orbital Basis Sets for Atoms in Strong Magnetic Fields

Wuming Zhu and S.B. Trickey [J. Chem. Phys. 147, 244108 (2017); arXiv 1709.05553]

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Long-range Exchange Limit and Dispersion in Pure Silica Zeolites

Angel M. Albavera-Mata, Claudio M. Zicovich-Wilson, J. L. Gázquez, S. B. Trickey, and Alberto Vela; Theor. Chem. Acc. 137 , 26 [9 pp] (2018)

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Kubo-Greenwood Electrical Conductivity Formulation and Implementation for Projector Augmented Wave Datasets

L. Calderín, V.V. Karasiev, and S.B. Trickey [Comput. Phys. Commun. 221, 118 (2017); arXiv 1707.08437]

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Density Functional Theory for the Electron Gas and for Jellium

J. W. Dufty [Langmuir 33, 11570-11573 (2017) ; Keith Gubbins Fest]

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Comment on "Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities" [J. Chem. Phys. 145, 021101 (2016)]

V.V. Karasiev, J. Chem. Phys. 145, 157101 (2016).

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Random phase approximation with second-order screened exchange for current-carrying atomic states

Wuming Zhu, Liang Zhang, and S.B. Trickey, J. Chem. Phys. 145, 224106 (2016).

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Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals

J. Carmona-Espíndola, J.L. Gázquez, A. Vela and S.B. Trickey, Chem. Phys. Lett 664, 77 (2016).

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A PW91-like exchange with a simple analytical form

J.C. Pacheco-Kato, J.M. del Campo, J.L. Gázquez, S.B. Trickey, and A. Vela, Chem. Phys. Lett 651,268 (2016).

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Unexpected cold curve sensitivity to GGA exchange form

S.B. Trickey, Theor. Chem. Acc. 135, 219 (2016).

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Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential

J. Carmona-Espíndola, J.L. Gázquez, A. Vela and S.B. Trickey, Theor. Chem. Acc. 135, 120 (2016).

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Revised Thomas-Fermi Approximation for Singular Potentials

James W. Dufty and S.B. Trickey, Phys. Rev. B 94, 075158 (2016)

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Finite Temperature Quantum Effects on Confined Charges

Jeffrey Wrighton, James Dufty, and Sandipan Dutta, Phys. Rev. E, 94, 053208 (2016)

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Importance of Finite-temperature Exchange-correlation for Warm Dense Matter Calculations

Valentin V. Karasiev, Lázaro Calderín, and S.B. Trickey, Phys. Rev. E 93, 063207 (2016) [arXiv 1601.04543v2]

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Study of Some Simple Approximations to the Non-Interacting Kinetic Energy Functional

Edison X. Salazar, Pedro F. Guarderas, Eduardo V. Ludeña, Mauricio H. Cornejo, and Valentin V. Karasiev, Int. J. Quantum Chem. 116, 1313 (2016)DOI: 10.1002/qua.25179

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Finite Temperature Scaling in Density Functional Theory

James W. Dufty and S.B. Trickey, Mol. Phys. 114, 988-996 (2016); DOI: 10.1080/00268976.2015.1122844

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Comment on "Single-point kinetic energy density functionals: a pointwise kinetic energy density analysis and numerical convergence investigation", Phys. Rev. B 91, 045124 (2015)

S.B. Trickey, V.V. Karasiev, and D. Chakraborty, Phys. Rev. B 92, 117101(2015)

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System-Size Dependence in Grand Canonical and Canonical Ensembles

D. Chakraborty, J. Dufty, and V.V. Karasiev, Advances in Quantum Chem. 71, 11-27 (2015) (Frank Harris Workshop volume A)

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Frank Discussion of the Status of Ground-state Orbital-free DFT

V.V. Karasiev and S.B. Trickey, Advances in Quantum Chem. 71, 221-245 (2015) (Frank Harris Workshop volume A)

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Finite Temperature Quantum Effects in Many-body Systems by Classical Methods

J. Wrighton, J. Dufty, and S. Dutta, Advances in Quantum Chem. 72, 1-11 (2016) (Frank Harris Workshop volume B)

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Improved analytical representation of combinations of Fermi-Dirac integrals for finite-temperature density functional calculations

V.V. Karasiev, D. Chakraborty, and S.B. Trickey, Computer Phys. Commun. 192, 114-123 (2015) (arXiv 1411.5846)

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Generalized Gradient Approximation Exchange Energy Functional with Correct Asymptotic Behavior of the Corresponding Potential

J. Carmona-Espíndola, J.L. Gázquez, A. Vela, and S.B. Trickey, J. Chem. Phys. 142, 054105 (2015).

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Comment on "Compact wave functions for four-electron atomic systems"

F.E. Harris, Phys. Rev. A 91, 026501 (2015).

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Finite-temperature Orbital-free DFT Molecular Dynamics: Coupling Profess and Quantum Espresso

V.V. Karasiev, T. Sjostrom, and S.B. Trickey, Computer Phys. Commun. 185, 3240-3249 (2014).

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Accurate Homogeneous Electron Gas Exchange-correlation Free Energy for Local Spin-density Calculations

V.V. Karasiev, T. Sjostrom, J. Dufty, and S.B. Trickey, Phys. Rev. Lett. 112, 076403 (2014).

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Progress on New Approaches to Old Ideas: Orbital-free Density Functionals

V.V. Karasiev, D.Chakraborty, and S.B. Trickey, chapter in "Many-Electron Approaches in Physics, Chemistry, and Mathematics", L. Delle Site and V. Bach eds. (Springer, Heidelberg, 2014), 113-134.

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Innovations in Finite-Temperature Density Functionals

V.V. Karasiev, T. Sjostrom, D.Chakraborty, J.W. Dufty, F.E. Harris, K. Runge, and S.B. Trickey, in "Frontiers and Challenges in Warm Dense Matter", F. Graziani et al. eds., (Springer, Heidelberg, 2014) 61-85.

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Comparative Studies of Density Functional Approximations for Light Atoms in Strong Magnetic Fields

W. Zhu, L. Zhang, and S.B. Trickey, Phys. Rev. A 90, 022504 (2014).

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Atomic Three- and Four-body Recurrence Formulas and Related Summations

F.E. Harris, Theoret. Chem. Acc. 133, 1475 (2014) .

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Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations

V.V. Karasiev, D.Chakraborty, O.A. Shukruto and S.B. Trickey, Phys. Rev. B 88, 161108(R) (2013).

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Uniform Electron Gas at Finite Temperatures

T. Sjostrom and J.W. Dufty, Phys. Rev. B 88, 115123 (2013) .

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Uniform Electron Gas at Warm, Dense Matter Conditions

S. Dutta and J. Dufty, Europhys. Lett. 102, 67005 (2013)

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Classical representation of a quantum system at equilibrium: Theory

J. Dufty and S. Dutta, Phys. Rev. E. 87, 032101 (2013)

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Classical representation of a quantum system at equilibrium: Applications

J. Dufty and S. Dutta, Phys. Rev. E 87, 032102 (2013)

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Analysis of the Generalized Gradient Approximation for the Exchange Energy

José L. Gázquez, J.M. del Campo, S.B. Trickey, Rodrigo J. Alvarez-Mendez, and Alberto Vela, chapter in "Concepts and Methods in Modern Theoretical Chemistry, Vol. 1", in honor of Professor B.M. Deb, S.K. Ghosh and P.K. Chattaraj eds. (CRC Press, Boca Raton Florida USA, 2013) 295-311.

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Explicit Particle-number Dependence in Density Functional Theory

S.B. Trickey and A. Vela, J. Mex. Chem. Soc. 57, 105-110 (2013)

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Pauli Potential and Pauli Charge from Experimental Electron Density

V.G. Tsirelson, A.I. Stash, V.V. Karasiev, and S. Liu, Comput. Theoret. Chem. 1006, 92-99 (2013)

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Generalized Gradient Approximation Non-interacting Free Energy Functionals for Orbital-free Density Functional Calculations

V.V. Karasiev, Travis Sjostrom, and S.B. Trickey, Phys. Rev. B 86, 115101 (2012)

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Comparison of Density Functional Approximations and the Finite-temperature Hartree-Fock Approximation in Warm Dense Lithium

V.V. Karasiev, Travis Sjostrom, and S.B. Trickey, Phys. Rev. E 86, 056704 (2012)

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A New meta-GGA Exchange Functional Based on an Improved Constraint-based GGA

J.M. del Campo, J.L. Gázquez, S.B. Trickey, and A. Vela, Chem. Phys. Lett. 543, 179-183 (2012)

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Numerical local "hybrid" functional treatment of selected diatomic molecules: comparison of energies and multipole moments to conventional hybrid functionals

Ivan A. Mikhailov, Olga A. Shukruto, Artem E. Masunov, and V.V. Karasiev, arXiv:1210.6897

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Why the Traditional Concept of Local Hardness Does Not Work

Tamás Gál, Theor. Chem. Acc. 131, 1223 [14 pp] (2012)

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Scalable Properties of Metal Clusters: A Comparative Study of Modern Exchange-Correlation Functionals

R. Koitz, T.M. Soini, A. Genest, S.B. Trickey, and N. Rösch, J. Chem. Phys. 137, 034102 [9 pp] (2012)

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Non-empirical Improvement of PBE and Its Hybrid PBE0 for General Description of Molecular Properties

J.M. del Campo, J.L. Gázquez, S.B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 [8 pp] (2012)

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Classical Representation of a Quantum System at Equilibrium

J.W. Dufty and S. Dutta, Contrib. Plasma Phys. 52, 100 (2012)

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Improved Constraint Satisfaction in a Simple GGA Exchange Functional

A. Vela, J.C. Pacheco-Kato, J.L. Gázquez, J.M. del Campo, and S.B. Trickey, J. Chem. Phys. 136, 144115 [8 pp] (2012)

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Issues and Challenges in Orbital-free Density Functional Calculations

V.V. Karasiev and S.B. Trickey, Comput. Phys. Commun. 183, 2519-2527 (2012)

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Temperature-Dependent Behavior of Confined Many-electron Systems in the Hartree-Fock Approximation

T. Sjostrom, F.E. Harris, and S.B. Trickey, Phys. Rev. B 85, 045125 [14 pp] (2012)

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Scaling, Bounds, and Inequalities for the Non-interacting Density Functionals at Finite Temperature

J. Dufty and S.B. Trickey, Phys. Rev. B 84, 125118 [11 pp] (2011)

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Positivity Constraints and Information-theoretical Kinetic Energy Functionals

S.B. Trickey, V.V. Karasiev, and A. Vela, Phys. Rev. B 84, 075146 [7 pp] (2011)

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Properties of Constraint-based Single-point Approximate Kinetic Energy Functionals

V.V. Karasiev, R.S. Jones, S.B. Trickey, and F.E. Harris, Phys. Rev. B 80, 245120 [17 pp] (2009); Erratum Phys. Rev. B 87, 239903 (2013)

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Conditions on the Kohn-Sham Kinetic Energy and Associated Density

S.B.Trickey, V.V. Karasiev, and R.S. Jones, Internat. J. Quantum Chem. 109, 2943-52 (2009)

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Variable Lieb–Oxford bound Satisfaction in a Generalized Gradient Exchange-correlation Functional

A. Vela, V. Medel, and S.B. Trickey, J. Chem. Phys. 130, 244103 [6 pp] (2009)

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Born-Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals

V.V. Karasiev, S.B. Trickey, and F.E. Harris, J. Computer-Aided Mat. Design, 13, 111-129 (2006)

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Recent Advances in Developing Orbital-free Kinetic Energy Functionals

V.V. Karasiev, R.S. Jones, S.B. Trickey, and F.E. Harris, in "New Developments in Quantum Chemistry", J.L. Paz and A.J. Hernández, editors (Research Signpost, Kerala, 2009) 25 - 54

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