Subfield · Atomic and Molecular Physics, and Optics
Most cited papers in Atomic and Molecular Physics, and Optics
What are the most cited papers in Atomic and Molecular Physics, and Optics?
The most cited paper in Atomic and Molecular Physics, and Optics is "Generalized Gradient Approximation Made Simple" (John P. Perdew, Kieron Burke, Matthias Ernzerhof, 1996), with 217,166 citations. Next come "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set" (123,939) and "Density-functional thermochemistry. III. The role of exact exchange" (104,174).
Showing 50 of 100 papers. Every paper with more than 9,884 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters | 28 Oct 1996 | 217,166 |
| 2 | Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Georg Kresse, Jürgen Furthmüller · Physical review. B, Condensed matter | 15 Oct 1996 | 123,939 |
| 3 | Density-functional thermochemistry. III. The role of exact exchange Axel D. Becke · The Journal of Chemical Physics | Apr 1993 | 104,174 |
| 4 | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter | 15 Jan 1988 | 101,337 |
| 5 | Projector augmented-wave method Peter E. Blöchl · Physical review. B, Condensed matter | 15 Dec 1994 | 93,392 |
| 6 | From ultrasoft pseudopotentials to the projector augmented-wave method Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter | 15 Jan 1999 | 85,965 |
| 7 | Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Georg Kresse, Jürgen Furthmüller · Computational Materials Science | Jul 1996 | 76,620 |
| 8 | Special points for Brillouin-zone integrations Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state | 15 Jun 1976 | 71,952 |
| 9 | Self-Consistent Equations Including Exchange and Correlation Effects Walter Kohn, L. J. Sham · Physical Review | 15 Nov 1965 | 64,427 |
| 10 | A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics | 16 Apr 2010 | 59,482 |
| 11 | Density-functional exchange-energy approximation with correct asymptotic behavior Axel D. Becke · Physical Review A | Sep 1988 | 54,107 |
| 12 | Ab initio molecular dynamics for liquid metals Georg Kresse, J. Häfner · Physical review. B, Condensed matter | 1993 | 45,996 |
| 13 | Multiwfn: A multifunctional wavefunction analyzer Tian Lu, Feiwu Chen · Journal of Computational Chemistry | 8 Dec 2011 | 45,639 |
| 14 | Comparison of simple potential functions for simulating liquid water William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics | 15 Jul 1983 | 42,894 |
| 15 | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Thom H. Dunning · The Journal of Chemical Physics | 15 Jan 1989 | 32,090 |
| 16 | Molecular dynamics with coupling to an external bath Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics | 15 Oct 1984 | 31,502 |
| 17 | Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction Stefan Grimme · Journal of Computational Chemistry | 5 Sep 2006 | 31,395 |
| 18 | Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics | 2005 | 31,196 |
| 19 | 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 Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts | 12 Jul 2007 | 30,648 |
| 20 | QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Paolo Giannozzi et al. · Journal of Physics Condensed Matter | Sep 2009 | 29,445 |
| 21 | Effect of the damping function in dispersion corrected density functional theory Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry | Mar 2011 | 28,444 |
| 22 | An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments W. C. Oliver, George M. Pharr · Journal of materials research/Pratt's guide to venture capital sources | Jun 1992 | 27,030 |
| 23 | Accurate and simple analytic representation of the electron-gas correlation energy John P. Perdew, Yue Wang · Physical review. B, Condensed matter | 15 Jun 1992 | 25,193 |
| 24 | The electronic properties of graphene Antonio H. Castro Neto, Francisco Javier Esteban Guinea, Nuno M. R. Peres et al. · Reviews of Modern Physics | 14 Jan 2009 | 24,968 |
| 25 | A quantitative description of membrane current and its application to conduction and excitation in nerve Alan Lloyd Hodgkin, A. F. Huxley · The Journal of Physiology | 28 Aug 1952 | 23,507 |
| 26 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism David Vanderbilt · Physical review. B, Condensed matter | 15 Apr 1990 | 23,211 |
| 27 | Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Georg Kresse, J. Häfner · Physical review. B, Condensed matter | 15 May 1994 | 23,146 |
| 28 | Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter | 15 Sep 1992 | 22,339 |
| 29 | The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Samuel Francis Boys, Fernando Bernardi · Molecular Physics | Oct 1970 | 22,220 |
| 30 | A climbing image nudged elastic band method for finding saddle points and minimum energy paths Graeme Henkelman, Blas Pedro Uberuaga, Hannes Jónsson · The Journal of Chemical Physics | 8 Dec 2000 | 21,923 |
| 31 | Two-dimensional gas of massless Dirac fermions in graphene Kostya S. Novoselov, Andre K. Geim, С. В. Морозов et al. · Nature | Nov 2005 | 21,624 |
| 32 | Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Changgu Lee, Xiaoding Wei, Jeffrey W. Kysar et al. · Science | 17 Jul 2008 | 20,935 |
| 33 | Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis S. H. Vosko, L. Wilk, Marwan Nusair · Canadian Journal of Physics | Aug 1980 | 20,860 |
| 34 | General atomic and molecular electronic structure system Michael W. I. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry | Nov 1993 | 20,303 |
| 35 | Colloquium : Topological insulators M. Zahid Hasan, C. L. Kane · Reviews of Modern Physics | 8 Nov 2010 | 20,174 |
| 36 | Optical Constants of the Noble Metals P. B. Johnson, R. W. Christy · Physical review. B, Solid state | 15 Dec 1972 | 20,103 |
| 37 | Hybrid functionals based on a screened Coulomb potential Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics | 25 Apr 2003 | 19,740 |
| 38 | GROMACS: Fast, flexible, and free David van der Spoel, Erik R. Lindahl, Berk Hess et al. · Journal of Computational Chemistry | 6 Oct 2005 | 19,617 |
| 39 | A unified formulation of the constant temperature molecular dynamics methods Shūichi Nosé · The Journal of Chemical Physics | Jul 1984 | 19,419 |
| 40 | Toward reliable density functional methods without adjustable parameters: The PBE0 model Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics | Apr 1999 | 19,412 |
| 41 | Canonical sampling through velocity rescaling Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics | 3 Jan 2007 | 19,040 |
| 42 | Density-functional approximation for the correlation energy of the inhomogeneous electron gas John P. Perdew · Physical review. B, Condensed matter | 15 Jun 1986 | 18,902 |
| 43 | Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B | 14 Apr 2009 | 18,056 |
| 44 | Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions Raghavachari Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics | 1980 | 17,828 |
| 45 | Quantum Mechanical Continuum Solvation Models Jacopo Tomasi, Benedetta Mennucci, Roberto Cammi · Chemical Reviews | 26 Jul 2005 | 16,860 |
| 46 | Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Alexander Stukowski · Modelling and Simulation in Materials Science and Engineering | 15 Dec 2009 | 16,794 |
| 47 | A new mixing of Hartree–Fock and local density-functional theories Axel D. Becke · The Journal of Chemical Physics | 15 Jan 1993 | 16,664 |
| 48 | C60: Buckminsterfullerene Harold Walter Kroto, J. R. Heath, Sean C. O’Brien et al. · Nature | Nov 1985 | 16,047 |
| 49 | Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Warren J. Hehre, ROBERT DITCHFIELD, John Anthony Pople · The Journal of Chemical Physics | Mar 1972 | 16,002 |
| 50 | The influence of polarization functions on molecular orbital hydrogenation energies P. C. Hariharan, John Anthony Pople · Theoretical Chemistry Accounts | 1973 | 15,945 |
Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for a field when OpenAlex files it under one of the field's topics; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.