Citations (47)
Keep up to date with the latest research on this topic with citation updates for this article.
Read on this site (4)
Stephen Hervé & Roberto Marquardt
. (2005) Density functional studies of the COCu18 system. Molecular Physics 103:6-8, pages 1075-1082.
Read now
Read now
David J. Tozer
. (2005) Nicholas Handy and density functional theory. Molecular Physics 103:2-3, pages 145-148.
Read now
Read now
MARKJ. ALLEN & DAVIDJ. TOZER. (2003) Polarizabilities and excitation energies from the multiplicative Kohn-Sham (MKS) approach. Molecular Physics 101:3, pages 421-425.
Read now
Read now
MARKJ. ALLEN & DAVIDJ. TOZER. (2002) Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory. Molecular Physics 100:4, pages 433-439.
Read now
Read now
Articles from other publishers (43)
Emanuel Hupf, Florian Kleemiss, Tobias Borrmann, Rumpa Pal, Joanna M. Krzeszczakowska, Magdalena Woińska, Dylan Jayatilaka, Alessandro Genoni & Simon Grabowsky. (2023) The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials. The Journal of Chemical Physics 158:12.
Crossref
Crossref
Daisy J. DillonDavid J. Tozer. (2022) Incorporation of the Fermi–Amaldi Term into Direct Energy Kohn–Sham Calculations. Journal of Chemical Theory and Computation 18:2, pages 703-709.
Crossref
Crossref
Musen Li, Rika Kobayashi, Roger D. Amos, Michael J. Ford & Jeffrey R. Reimers. (2022) Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials. Chemical Science 13:5, pages 1492-1503.
Crossref
Crossref
Javier Carmona-Espíndola & José L. Gázquez. (2021) Perturbation approach to constrained electron transfer in density functional theory. Theoretical Chemistry Accounts 140:7.
Crossref
Crossref
Javier Carmona-Espíndola, Edgar Núñez-Rojas, Valeria García-Melgarejo, José L. Gázquez & José Alejandre. (2020) Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids. The Journal of Chemical Physics 152:12.
Crossref
Crossref
Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth & Stefan Grimme. (2019) A generally applicable atomic-charge dependent London dispersion correction. The Journal of Chemical Physics 150:15.
Crossref
Crossref
Christopher P. VibertDavid J. Tozer. (2018) Simple DFT Scheme for Estimating Negative Electron Affinities. Journal of Chemical Theory and Computation 15:1, pages 241-248.
Crossref
Crossref
Daniel J. Sharpe, Mel Levy & David J. Tozer. (2018) Approximating the Shifted Hartree-Exchange-Correlation Potential in Direct Energy Kohn–Sham Theory. Journal of Chemical Theory and Computation 14:2, pages 684-692.
Crossref
Crossref
Jonathan D. Gledhill & David J. Tozer. (2015)
System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ −
I
. The Journal of Chemical Physics 143:2.
Crossref
Crossref
Alex P. Gaiduk, Ilya G. Ryabinkin & Viktor N. Staroverov. (2013) Removal of Basis-Set Artifacts in Kohn–Sham Potentials Recovered from Electron Densities. Journal of Chemical Theory and Computation 9:9, pages 3959-3964.
Crossref
Crossref
Wojciech Cencek & Krzysztof Szalewicz. (2013) On asymptotic behavior of density functional theory. The Journal of Chemical Physics 139:2.
Crossref
Crossref
Alex Borgoo & David J. Tozer. (2013) Density Scaling of Noninteracting Kinetic Energy Functionals. Journal of Chemical Theory and Computation 9:5, pages 2250-2255.
Crossref
Crossref
Miguel A.L. Marques, Micael J.T. Oliveira & Tobias Burnus. (2012) Libxc: A library of exchange and correlation functionals for density functional theory. Computer Physics Communications 183:10, pages 2272-2281.
Crossref
Crossref
Alex Borgoo, Andrew M. Teale & David J. Tozer. (2012) Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling. The Journal of Chemical Physics 136:3.
Crossref
Crossref
Michael J. G. Peach, John A. Kattirtzi, Andrew M. Teale & David J. Tozer. (2010) Shielding Constants and Chemical Shifts in DFT: Influence of Optimized Effective Potential and Coulomb-Attenuation. The Journal of Physical Chemistry A 114:26, pages 7179-7186.
Crossref
Crossref
Yan Zhao & Donald G. Truhlar. (2008) Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation 4:11, pages 1849-1868.
Crossref
Crossref
Yoshinobu Akinaga & Seiichiro Ten-no. (2008) Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions. Chemical Physics Letters 462:4-6, pages 348-351.
Crossref
Crossref
A. Soncini, A. M. Teale, T. Helgaker, F. De Proft & D. J. Tozer. (2008) Maps of current density using density-functional methods. The Journal of Chemical Physics 129:7.
Crossref
Crossref
Yan Zhao & Donald G. Truhlar. (2008) Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional. The Journal of Physical Chemistry A 112:30, pages 6794-6799.
Crossref
Crossref
David J. Tozer & Frank De Proft. (2007) Modeling temporary anions in density functional theory: Calculation of the Fukui function. The Journal of Chemical Physics 127:3.
Crossref
Crossref
Yan Zhao, Nathan E. Schultz & Donald G. Truhlar. (2006) Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation 2:2, pages 364-382.
Crossref
Crossref
David J. Tozer & Frank De Proft. (2005) Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory. The Journal of Physical Chemistry A 109:39, pages 8923-8929.
Crossref
Crossref
Yan Zhao & Donald G. Truhlar. (2005) Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions. The Journal of Physical Chemistry A 109:25, pages 5656-5667.
Crossref
Crossref
Yan Zhao & Donald G. Truhlar. (2005) Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory. Journal of Chemical Theory and Computation 1:3, pages 415-432.
Crossref
Crossref
Travis H. Sefzik, Domenic Turco, Robbie J. Iuliucci & Julio C. Facelli. (2005) Modeling NMR Chemical Shift: A Survey of Density Functional Theory Approaches for Calculating Tensor Properties. The Journal of Physical Chemistry A 109:6, pages 1180-1187.
Crossref
Crossref
A. Daniel Boese & Jan M. L. Martin. (2004) Development of density functionals for thermochemical kinetics. The Journal of Chemical Physics 121:8, pages 3405-3416.
Crossref
Crossref
Frank Jensen & Trygve Helgaker. (2004) Polarization consistent basis sets. V. The elements Si–Cl. The Journal of Chemical Physics 121:8, pages 3463-3470.
Crossref
Crossref
Takeshi Yanai, David P Tew & Nicholas C Handy. (2004) A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chemical Physics Letters 393:1-3, pages 51-57.
Crossref
Crossref
Qin Wu, Paul W. Ayers & Weitao Yang. (2003) Density-functional theory calculations with correct long-range potentials. The Journal of Chemical Physics 119:6, pages 2978-2990.
Crossref
Crossref
Elisa Fadda, Mark E. Casida & Dennis R. Salahub. (2003) NMR shieldings from sum-over-states density-functional-perturbation theory: Further testing of the “Loc.3” approximation. The Journal of Chemical Physics 118:15, pages 6758-6768.
Crossref
Crossref
K. Peirs, D. Van Neck & M. Waroquier. (2003) Algorithm to derive exact exchange-correlation potentials from correlated densities in atoms. Physical Review A 67:1.
Crossref
Crossref
Yan Alexander Wang & Emily A. Carter. 2002. Theoretical Methods in Condensed Phase Chemistry. Theoretical Methods in Condensed Phase Chemistry
117
184
.
Philip J. Wilson, Thomas J. Bradley & David J. Tozer. (2001)
Hybrid exchange-correlation functional determined from thermochemical data and
ab initio
potentials
. The Journal of Chemical Physics 115:20, pages 9233-9242.
Crossref
Crossref
Philip J Wilson & David J Tozer. (2001) NMR shielding constants from ab initio and Kohn–Sham electron densities. Chemical Physics Letters 337:4-6, pages 341-348.
Crossref
Crossref
Giuseppina Menconi, Philip J. Wilson & David J. Tozer. (2001) Emphasizing the exchange-correlation potential in functional development. The Journal of Chemical Physics 114:9, pages 3958-3967.
Crossref
Crossref
Mark E. Casida & Dennis R. Salahub. (2000) Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra. The Journal of Chemical Physics 113:20, pages 8918-8935.
Crossref
Crossref
Mark J. Allen & David J. Tozer. (2000) Kohn–Sham calculations using hybrid exchange-correlation functionals with asymptotically corrected potentials. The Journal of Chemical Physics 113:13, pages 5185-5192.
Crossref
Crossref
David J. Tozer. (2000) The asymptotic exchange potential in Kohn–Sham theory. The Journal of Chemical Physics 112:8, pages 3507-3515.
Crossref
Crossref
Juanita Jaramillo & Gustavo E. Scuseria. (1999) Performance of a kinetic energy density-dependent functional (VSXC) for predicting vibrational frequencies. Chemical Physics Letters 312:2-4, pages 269-276.
Crossref
Crossref
N. H. March. (1999) Many-electron theory: Density functional approach generalized to treat spin eigenfunctions and relation to spinless low-order density matrices. International Journal of Quantum Chemistry 74:2, pages 163-176.
Crossref
Crossref
David J. Tozer & Nicholas C. Handy. (1998) Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities. The Journal of Chemical Physics 109:23, pages 10180-10189.
Crossref
Crossref
David J. Tozer. (1998) Effective homogeneity of the exchange-correlation energy functional. Physical Review A 58:5, pages 3524-3527.
Crossref
Crossref
Fred A. Hamprecht, Aron J. Cohen, David J. Tozer & Nicholas C. Handy. (1998) Development and assessment of new exchange-correlation functionals. The Journal of Chemical Physics 109:15, pages 6264-6271.
Crossref
Crossref