Publications

Differential Virial Constraints on Orbital-free Kinetic Energy Density Functionals

Kai Luo and S.B. Trickey (Phys. Rev. A, submitted 09 Nov. 2017) [arXiv 1711.04014]

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Deorbitalization Strategies for meta-GGA Exchange-Correlation Functionals

Daniel Mejia-Rodriguez and S.B. Trickey (Phys. Rev. A, submitted 12 Oct. 2017; accepted after minor revision, 14 Nov. 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 Physics (proceedings of Strongly Coupled Coulomb Systems 2017; submitted 13 Sept. 2017; minor revision 08 Nov. 2017) [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. (submitted 14 Sept. 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. submitted 06 Oct. 2017

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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 (accepted July 17, 2017) [Keith Gubbins Fest]

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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. (submitted 19 Dec. 2016; revised version 11 April 2017; second revised version 30 August 2017); third revised version 02 Nov. 2017 [arXiv 1612.06266v3]

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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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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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