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Table 4 The most frequently cited references from specific reference publication years cited by DFT publications for the time period 1990–2012

From: A comprehensive analysis of the history of DFT based on the bibliometric method RPYS

NoRPYCited referenceNCR
CR671992Perdew, John; Wang, Yue, Accurate and simple analytic representation of the electrongas correlation energy, Physical Review B 45, 13244–13249,
CR681992Perdew, John; Chevary, John ALexander; Vosko, Seymour, Jackson, Koblar; Pederson, Mark; Singh, DJ; Fiolhais, Carlos, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B 46, 6671–6687,
CR691993Becke, Axel, Density-functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics 98, 5648–5652,,970
CR701994Bloechl, PE, Projector augmented-wave method, Physical Review B 50, 17953–17979,
CR711994Stephens, PJ; Devlin, FJ; Chabalowski, CF; Frisch, MJ, Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, The Journal of Physical Chemistry 98, 11623–11627.
CR721996Perdew, John; Burke, Kieron; Ernzerhof, Matthias, Generalized Gradient Approximation Made Simple, Physical Review Letters 77, 3865–3868,,327
CR731996Kresse, G; Furthmüller, J, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical Review B 54, 11169–11186,
CR741996Kresse, G; Furthmüller, J, Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science 6, 15–50,
CR751998Barone, Vincenzo; Cossi, Maurizio, Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model, Journal of Physical Chemistry A 102, 1995–2001,
CR761998Casida, Mark; Jamorski, Christine; Casida, Kim; Salahub, Dennis, Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: characterization and correction of the time-dependent local density approximation ionization threshold, Journal of Chemical Physics 108, 4439–4449,
CR771998Stratmann, Eric; Scuseria, Gustavo; Frisch, Michael, An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules, Journal of Chemical Physics 109(19), 8218–8224,
CR781998Adamo, Carlo; Barone, Vincenzo, Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the mPW and mPW1PW models, Journal of Chemical Physics 108, 664–675,
CR791999Kresse, G; Joubert, D, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B 59, 1758–1775,
CR801999Adamo, Carlo; Barone, Vincenzo, Toward reliable density functional methods without adjustable parameters: the PBE0 model, Journal of Chemical Physics 110, 6158–6170,
CR812001Te Velde, G et al., Chemistry with ADF, Journal of Computational Chemistry 22, 931–967,
CR822005Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto, Quantum Mechanical Continuum Solvation Models, Chemical Reviews 105, 2999–3093,
CR832005Weigend, Florian; Ahlrichs, Reinhart, Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy, Physical Chemistry Chemical Physics 7, 3297–3305,
CR842006Grimme, Stefan, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, Journal of Computational Chemistry 27, 1787–1799,
CR852008Zhao, Yan; Truhlar, Donald, The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals, Theoretical Chemistry Accounts 120, 215–241,
  1. For each cited reference, a sequential number (No), the corresponding reference publication year (RPY), and the number of cited references (NCR) within the publication set is provided