Foreword

The Quantum Theory Project (QTP) at the University of Florida was created in 1960, with the first annual Sanibel meeting in January of 1961. Hence, this is a very special 50th anniversary for Sanibel, QTP, and the fields of quantum chemistry, molecular dynamics and theoretical materials physics. Through the Sanibel meetings, the Winter Institutes and Latin American schools, short courses, software workshops, widely used software produced at QTP and algorithms devised in the group, and in myriad other ways; QTP and Sanibel have markedly influenced the field.

To recognise this occasion, we are publishing this collection of reviews, commentaries and perspectives on important work done at QTP by its faculty members, adjunct faculty, former graduate students, postdoctoral associates and frequent visitors. QTP has stood for rigour in a field where that was not always appreciated. A brief glance at the list of topics addressed at the 50th Sanibel meeting (Appendix 1) identifies many of the continuing interests championed by QTP from its inception. Quite a few of these forefront research topics have been addressed since the beginning of the Sanibel meetings fifty years ago. (Please see the list of talks presented at the first Sanibel in RJB's Personal History.)

To give some quantitative measure of QTP's scientific influence, 100 papers with 100 or more citations published to date with a QTP byline are shown in Appendix II. Many different topics and authors are represented. This makes QTP's h-index greater than 100, which is remarkable. Equally remarkable are the extensive numbers of citations to papers of QTP faculty members before they arrived at QTP. You will find many of the authors on this list have contributed to this Special Issue, providing their own assessment of the work they did at QTP and its subsequent influence.

We hope you will find these papers to be interesting, informative, and to offer special insight into the fifty years of work in QTP. We thank all the authors for their contributions.

Appendix I. 50th Sanibel Sessions and Talks

I. Density Functional Theory I – 1. A Retrospect and a Prospect for the Density Functional Theory; Lu Sham 2. Some Things We Have Learned About Exchange and Correlation in the Past 50 Years; John P. Perdew 3. RI-RPA, a Promising New Post-Kohn-Sham Correlation Method; Flipp Furche

II. Density Functional Theory II – 1. On The Exchange-Correlation Potential in Density-Functional Theory I; Mel Levy 2. Towards the Multiscale Modeling of Biological Systems and Processes: (i) RNA Polymerase and Transcription (ii) Dynamic Water Bridges in Electron Transfer between Proteins; Dennis Salahub 3. A New Approach to Non-Local Exchange-Correlation Functionals Paul W. Ayers.

III . Molecular Electronics – 1. Molecular Transport Junctions: Some Mysteries and Some (Partial) Answers; Mark A. Ratner 2. Molecular Transistors; Mark Reed 3. Electronic Transport in Molecular Systems; Ravindra Pandey 4. Geometrical and Electronic Structure Mechanism for Current Switching in Organic Molecular Electronics Shashi Karna

IV. Configuration Interaction – 1. Accurate Correlation Energy Recovery along Reaction Paths; Klaus Ruedenberg 2. Approximating CASSCF with Increasingly Perfect Coupled Cluster Models for Strong Correlations – Perfect Pairs, Quadruples and Hextuples; Martin P. Head-Gordon 3. Selected Configuration Interaction and CI by Parts Together with an Application to the Ne Atom; Carlos F. Bunge

V. Molecules, Clusters and Materials – 1. Nucleation, Growth and Healing Processes of Single-Walled Carbon Nanotubes from Metal Clusters: Density Functional Tight-Binding Molecular Dynamics Simulation; Keiji Morokuma 2. Theoretical Methods for Analysis and Control of Nonadiabatic Dynamics in Complex Systems; Vlasta Bonačić-Koutecký 3. New Models for Mixing Wavefunctions with Density Functional Theory; Gustavo E. Scuseria

VI. Density Matrices – 1. The Role of Inequalities in the Analysis of Many-Body Systems; Jerome Percus; 2. The Reduced Density Matrix Method and Some Related Complexity Issues; Bastiaan Braams 3. Recent Progresses in the Variational Reduced-Density-Matrix Method; Maho Nakata

VII . Coupled Cluster Theory I – 1. Local Correlation Coupled-Cluster Methods Exploiting Cluster-in-Molecule Ansatz and Their Multi-Level Generalizations; Piotr Piecuch 2. Parameterized Coupled Cluster Theory; Marcel Nooijen 3. Coupled-Cluster Theory and Electronic Spectroscopy; John R. Stanton

VIII. MR-Coupled Cluster II – 1. Degeneracy, Symmetry Breaking, and the Correlation Problem; Josef Paldus 2. Strongly Correlated Electrons: Molecules, Clusters, Solids; Garnet Chan 3. Recent Developments in State-Specific Multi-reference Coupled Cluster Theory; Francesco Evangelista

IX. Analytical Properties – 1. Laplace Transform Calculation of the Perturbational Triples (T) Contributions; Peter Pulay 2. Recent Advances in Coupled-Cluster Analytic-Derivative Theory; Jűrgen Gauss 3. SCF Response Theory for Time- and Perturbation-Dependent Basis Sets; Kenneth Ruud

X. R12 Theory – 1. Explicitly-Correlated Gaussian Geminals in Electronic Structure Calculations; Krzysztof Szalewicz 2. Introducing Orbital-Optimized R12 and MR CC-R12 methods; Jozef Noga 3. Perturbative R12 Basis-Set Corrections for Single- and Multi-Reference Methods; Edward R. Valeev

XI. New Theoretical Methods – 1. Solving the Schrödinger Equation; Hiroshi Nakatsuji 2. Spin-Coupled Descriptions of Organic Reactivity; David L. Cooper 3. Electron Correlation in Geminals with Graded Orthogonality: Strongly Orthogonal vs. 2-Orthogonal Approximations; Vitaly A. Rassolov

XII. Propagators – 1. Computing for Insight with Propagators; J. Vincent Ortiz 2. Dyson Orbitals, Shake-Up States, (e,2e) Momentum Distributions and Stereochemistry; Michael S. Deleuze 3. Electron-Electron Correlations in Molecular Tunnel Junctions; Yuri Dahnovsky

XIII. Extended Systems – 1. Conducting Polymers: A Saga of More than 50 Years; Jean-Marie L. André 2. Ab Initio Quantum Theory of Polymers: Vibrational and Electrical Properties; Benoît R. Champagne 3. The Random Phase Approximation to the Correlation Energy: Solids and Surfaces; Georg Kresse

XIV. Software for Electronic Structure – 1. Predictive Electronic Structure Methods for Model Charge Transfer Systems; Anna I. Krylov 2. General Atomic and Molecular Structure System (GAMESS); Michael Schmidt 3. Applications of Electronic Structure Methods to Protein Structure, Reactions, and Photochemistry; Michael Frisch

XV. Quantum Dynamics – 1. Electronically Non-Adiabatic Dynamics via Semiclassical Initial Value Methods; William H. Miller 2. Quantum Dynamics of Photoprocesses in Extended Molecular Systems: Coherence and Dissipation at the Nanoscale; Irene Burghardt 3. Coherent-States Approach to Chemical Dynamics; Jorge A. Morales

XVI. Solid State – 1. Electronic Structure of Solids with WIEN2k; Karlheinz Schwarz 2. From Simplicity to Complexity – 50 Years of Ideas and Algorithms for Condensed Matter; James R. Chelikowsky 3. First-Principles Simulations of Inorganic Nanowires; John W. Mintmire

XVII. Clusters and Solids – 1. Advances in Orbital-Free Density Functional Theory: Physics and Algorithms; Emily A. Carter 2. High Pressure Simulations – Squeezing the Hell out of Atoms; Peter Schwerdtfeger 3. Local Correlation Methods for Solids; Denis Usvyat

XVIII. Nucleic Acids – 1. Comments on the Ground and Excited States of the H₂ Molecule: Traditional and New Approaches; Enrico Clementi 2. A Distinctive Role of DNA Bases in the NANO World; Jerzy Leszczynski 3. The Contributions of CH ··· O H-Bonds to Protein Structure and Stability; Steve Scheiner

XIX. Dynamics of Biomolecules – 1. Dynamics of Protein Folding; Harold A. Scheraga 2. The Sequence, Temperature, and Cosolvent Effects in Beta-Hairpin Formation; Yi Qin Gao; 3. Promise and Peril in using Simulation to Design RNA Therapeutics; Thomas Cheatham

XX. Excited States in Biology – 1. Excited States and Donor/Acceptor Coupling: Comparison of Two-State and Multi-State Models; Marshall Newton 2. Ab initio Theory of Long-distance Electron Tunneling in Proteins; Alexei A. Stuchebrukhov 3. Reliable Energetics and Properties for Excited States; Peter Taylor

XXI. Molecular Applications – 1. Hydroxycarbenes and Hydrogen-Tunneling under Large Barriers; Peter R. Schreiner 2. Extending Symmetry-Adapted Perturbation Theory to Larger Molecular Systems, and Applications to π–π Interactions; David C. Sherrill 3. The Impact of Higher-Order Electron Correlation and Vibrational Effects on Optical Rotation; Daniel T. Crawford

Appendix II. Highly Cited Publications from QTP

G.D. Purvis and R.J. Bartlett, “A full coupled-cluster singles and doubles model: The inclusion of disconnected triples,” J. Chem. Phys. 76 (4), 1910–1918 (1982). 2,610 citations

P. Blaha, K. Schwarz, K. Sorantin, and S. Trickey, “Full-potential, linearized augmented plane-wave programs for crystalline systems,” Computer Phys. Commun. 59 (2), 399–415 (1990). 1,493 citations

K. Schwarz, “Optimization of the statistical exchange parameter alpha for the free atoms H through Nb,” Phys. Rev. B 5, 2466–2468 (1972). 1,403 citations

R.J. Bartlett, “Coupled-cluster approach to molecular-structure and spectra: A step toward predictive quantum chemistry,” J. Phys. Chem. 93 (5), 1697–1708 (1989). 914 citations

D.E. Ellis and G.S. Painter, “Discrete variantional method for the energy-band problem with general crystal potentials,” Phys. Rev. B 2 (8), 2887–2898 (1970). 821 citations

J.D. Watts, J. Gauss and R.J. Bartlett, “Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree-Fock and other general single determinant reference functions: Energies and analytical gradients,” J. Chem. Phys. 98 (11), 8718–8733 (1993). 790 citations

D.A. Case, T.E. Cheatham, T. Darden, G. Holger, R. Luo, K.M. Merz, et al., “The Amber biomolecular simulation programs,” J. Comp. Chem. 26 (16), 1668–1688 (2005). 756 citations

J.F. Stanton and R.J. Bartlett, “The equation of motion coupled-cluster method: A systematic biorthogonal approach to molecular-excitation energies, transition-probabilities, and excited-state properties,” J. Chem. Phys. 98 (9), 7029–7039 (1993). 695 citations

J.C. Slater and K.H. Johnson, “Self-consistent-field X-alpha cluster method for polyatomic molecules and solids,” Phys. Rev. B 5 (3) 844–853 (1972). 659 citations

B.I. Dunlap, J.W.D. Connolly and J.R. Sabin, “Some approximations in applications of X-alpha theory,” J. Chem. Phys. 71 (8), 3396–3402 (1979). 596 citations

M. Urban, J. Noga, S.J. Cole, and R.J. Bartlett, “Towards a full CCSDT model for electron correlation,” J. Chem. Phys. 83 (8), 4041–4046 (1985). 584 citations

J. Noga and R.J. Bartlett, “The full ccsdt model for molecular electronic-structure,” J. Chem. Phys. 86 (12), 7041–7050 (1987). 568 citations

B. Jeziorski and J.J. Monkhorst, “Coupled-cluster method for multideterminantal reference states,” Phys. Rev. A 24 (4), 1668–1681 (1981). 458 citations

R.J. Bartlett, J.D. Watts and S.A. Kucharski, “Noniterative 5th-order triple and quadruple excitation-energy corrections in correlated methods,” Chem. Phys. Letts. 165 (6), 512–522 (1990). 437 citations

P.O. Löwdin, “Studies in perturbation theory. 4. Solution of eigenvalue problem by projection operator formalism,” J. Math. Phys. 3 (5), 969–982 (1962). 421 citations

W.P. Anderson, W.D. Edwards and M.C. Zerner, “Calculated spectra of hydrated ions of the 1st transition-metal series,” Inorg. Chem. 25 (16) 2728–2732 (1986). 403 citations

B.I. Dunlap, J.W.D. Connolly and J.R. Sabin, “1st Row Diatomic molecules and local density models,” J. Chem. Phys. 71 (12), 4993–4999 (1979). 403 citations

M. Rittby and R.J. Bartlett, “An open-shell spin-restricted coupled cluster method: Application to ionization potentials in N₂,” J. Phys. Chem. 92 (11), 3033–3036 (1988). 342 citations

J.D. Pack and H.J. Monkhorst, Special points for Brillouin-zone integrations – reply,” Phys. Rev. B 16 (4), 1748–1749 (1977). 329 citations

Y.S. Lee, S.A. Kucharski and R.J. Bartlett, “A coupled cluster approach with triple excitations,” J. Chem. Phys. 81 (12), 5906–5912 (1984). 320 citations

Y. Őhrn and G. Born, Molecular electron propagator theory and calculations, Adv. Quant. Chem. 13, 1–88 (1981). 291 citations

E.A. Salter, G.W. Trucks and R.J. Bartlett, “Analytic energy derivatives in many-body methods. I. 1st derivative,” J. Chem. Phys. 90 (3), 172–1766 (1989). 294 citations

H. Sekino and R.J. Bartlett, “Frequency dependent nonlinear optical properties of molecules,” J. Chem. Phys. 85 (2), 976–989 (1986). 290 citations

J. Geertsen, M. Rittby and R.J. Bartlett, “The equation-of-motion coupled-cluster method: Excitation-energies of Be and Co,” Chem. Phys. Letts. 164 (1), 57–62 (1989). 287 citations

C. Simmerling, B. Strockbine and A.E. Roitberg, The All-atom structure prediction and folding simulations of a stable protein,” J. Am. Chem. Soc. 124 (38), 11258–11259 (2002). 271 citations

M.M. Karelson and M.C. Zerner, “Theoretical treatment of solvent effects on electronic spectroscopy,” J. Phys. Chem. 96 (17), 6949–6957 (1992). 267 citations

P.O. Löwdin, Proton tunneling in DNA and its biological implications,” Rev. Mod. Phys. 35 (3) 724–732 (1963). 260 citations

K. Szalewicz, S.J. Cole, W. Kolos, and R.J. Bartlett, “A theoretical study of the water dimer interaction,” J. Chem. Phys. 89 (6), 3662–3673 (1988) 261 citations

M.A. Thompson and M.C. Zerner, “A theoretical examination of the electronic structure and spectroscopy of the photosynthetic reaction center from rhodopsuedomonas-viridis,” J. Am. Chem. Soc. 113 (22), 8210–8215 (1991). 254 citations

W.D. Laidig, P. Saxe and R.J. Bartlett, “The description of N₂ and F₂ potential energy surfaces using multireference coupled cluster theory,” J. Chem. Phys. 86 (2), 887–907 (1987). 252 citations

H. Sekino and R.J. Bartlett, Molecular hyperpolarizabilities,” J. Chem. Phys. 98 (4), 3022–3037 (1993) 247 citations

S.A. Kucharski and R.J. Bartlett, Fifth-order many-body perturbation-theory and its relationship to various coupled-cluster approaches,” Adv. Quant. Chem. 18, 281–344 (1986). 246 citations

P.O. Löwdin, Studies in perturbation theory. 1. An elementary iteration-variation procedure for solving Schrödinger equation by partitioning technique,” J. Mol. Spec. 10 (1), 12–33 (1963). 236 citations

W. Kolos, K. Szalewicz and H.J. Monkhorst, “New Born-Oppenheimer potential-energy curve and vibrational energies for the electronic ground-state of the hydrogen molecule,” J. Chem. Phys. 84 (6), 3728–3283 (1986). 215 citations

V. Hornak, R. Abel, A. Okur, B. Strockbine, A. Roitberg and C. Simmerling, “Comparison of multiple amber force fields and development of improved protein backbone parameters,” Proteins-Struct Funct Bioinform 65 (3), 712–725 (2006).

S.A. Kucharski and R.J. Bartlett, “The coupled-cluster single, double, triple and quadruple excitation method,” J. Chem. Phys. 97 (6), 4282–4288 (1992). 209 citations

J.C. Slater, J.B. Mann. T.M. Wilson, et al., “Nonintegral occupation numbers in transition atoms in crystals,” Phys. Rev. 184 (3), 672–694 (1969). 205 citations

P.G. Szalay and R.J. Bartlett, “Multireference averaged quadratic coupled-cluster method: A size-extensive modification of multireference CI,” Chem. Phys. Letts. 214 (5), 481–488 (1993). 210 citations

P.O. Löwdin, “Band theory, valence bond, and tight-binding calculations,” J. Appl. Phys. 33 (1), 251–280 (1962). 203 citations

W.D. Laidig and R.J. Bartlett, “A multireference coupled-cluster method for molecular applications,” Chem Phys. Letts. 104 (5) 424–430 (1984). 200 citations

J.D. Watts and R.J. Bartlett, “The coupled-cluster single, double, and triple excitation model for open-shell single reference functions,” J. Chem Phys. 93 (8), 6104–6105 (1990). 195 citations

P.O. Löwdin, Angular momentum wavefunctions constructed by projector operators,” Rev. Mod. Phys. 36 (4) 966–976 (1964). 189 citations

J. Noga, R.J. Bartlett and M. Urban, “Towards a full CCSDT model for electron correlation. CCSDT-n models,” Chem. Phys. Letts 134 (2), 126–132 (1987). 191 citations

E. Dalgaard and H.J. Moinkhorst, “Some aspects of the time-dependent coupled-cluster approach to dynamic response functions,” Phys. Rev. A 28 (3), 1217–1222 (1983). 184 citations

E. Deumens, A. Diz, R. Longo and Y. Őhrn, “Time dependent theoretical treatments of the dynamics of electrons and nuclei in molecular systems,” Rev. Mod. Phys. 66 (3), 917–983 (1984). 182 citations

D.C. Comeau and R.J. Bartlett, “The equation-of-motion coupled-cluster method: Applications to open-shell and closed-shell reference states,” Chem. Phys. Letts. 207 (4–6), 414–423 (1993). 188 citations

R.J. Bartlett and M. Musial, “Coupled-cluster theory in quantum chemistry,” Rev. Mod. Phys. 79 (1), 291–352 (2007). 174 citations

Z.H. Chen, X. Du, M.H. Du, C.D. Rancken, H.P. Cheng, and A.G. Rinzler, “Bulk separative enrichment in metallic or semiconducting single-walled carbon nanotubes,” Nano Lett. 3, 1245–1249 (2003). 169 citations

S. Ivanov, S. Hirata and R.J. Bartlett, “Exact exchange treatment for molecules in finite-basis-set Kohn-Sham theory,” Phys. Rev. Letts. 83 (26), 5455–5458 (1999). 168 citations

Y.S. Lee and R.J. Bartlett, “A study of Be₂ with many-body perturbation theory and a coupled-cluster method including triple excitations,” J. Chem. Phys. 80 (9), 4371–4377 (1984). 167 citations

P.O. Löwdin, “Studies in Perturbation theory. X. Lower bounds to energy eigenvalues in perturbation theory ground state,” Phys. Rev. 139 (2A), A357–A372 (1965). 166 citations

S. Pal. M. Rittby, R.J. Bartlett, et al., “Molecular applications of multireference coupled-cluster methods using an incomplete model space: Direct calculation of excitation energies,” J. Chem. Phys. 88 (7), 4357–4366 (1988). 167 citations

J.C. Slater, T.M. Wilson and J.H. Wood, “Comparison of several exchange potentials for electrons in Cu⁺ ion,” Phys. Rev. 179 (1), 28–38 (1969). 165 citations

J.F. Stanton, J. Gauss, J.D. Watts, J. Lauderdale and R.J. Bartlett, “The ACES-II program system,” Int. J. Quant. Chem. S26, 879–894 (1992). 163 citations

R.J. Bartlett, H. Sekino and G.D. Purvis, “Comparison of MBPT and coupled-cluster methods with full CI: Importance of triple excitations and infinite summations,” Chem. Phys. Letts 98 (1), 66–71 (1983). 161 citations

G.D. Purvis and Y. Őhrn, “Atomic and molecular electronic spectra and properties from electron propogator,” J. Chem. Phys. 60 (10), 4063–4069 (1974). 157 citations

J.D. Head and M.C. Zerner, “A Broyden-fletcher-Goldfarb-Shanno optimization procedure for molecular geometries,” Chem. Phys. Letts. 122 (3), 264–270 (1985). 152 citations

P.G. Szalay and R.J. Bartlett, “Approximately extensive modifications of the multireference configuration-interaction method: A theoretical and practical analysis,” J. Chem. Phys. 103 (9), 3600–3612 (1995). 152 citations

H. Sekino and R.J. Bartlett, “Hyperpolarizabilities of the hydrogen-fluoride molecule: A discrepancy between theory and experiment,” J. Chem. Phys. 84 (5), 2726–2733 (1986). 151 citations

W.J. Lauderdale, J.F. Stanton. J. Gauss, J.D. Watts and R.J. Bartlett, “Many-body perturbation theory with a restricted open-shell Hartree-Fock reference,” Chem. Phys. Lett. 187 (1–2), 21–28 (1991). 150 citations

M. Noiijen and R.J. Bartlett, “Equation-of-motion coupled-cluster method for electron attachment,” J. Chem. Phys. 102 (9), 3629–3647 (1995). 149 citations

W.J. Lauderdale, J.F. Stanton and R.J. Bartlett, “Stability and energetics of metastable molecules: tetraazatetrahedrane (N₄), hexaazabenzene (N₆), and octaazacubane (N₈),” J. Phys. Chem. 96 (3), 1173–1178 (1992). 146 citations

S.A. Perera, M. Nooijen and R.J. Bartlett, “Electron correlation effects on the theoretical calculation of nuclear magnetic resonance spin-spin coupling constants,” J. Chem. Phys. 104 (9), 3290–3305 (1996). 145 citations

J. Gauss, J.F. Stanton and R.J. Bartlett, “Coupled-cluster open-shell analytic gradients: Implementation of the direct product decomposition approach in energy gradient calculations,” J. Chem. Phys. 95 (4), 2623–2638 (1991). 144 citations

N. Oliphant and R.J. Bartlett, “A systematic comparison of molecular properties obtained using Hartree-Fock density functional theory and coupled-cluster methods,” J. Chem. Phys. 100 (9), 6550–6561 (1994). 143 citations

P.O. Löwdin, Studies in perturbation theory. 9. Connection between various approaches in recent development-evaluation of upper bounds to energy eigenvalues in Schrödinger's perturbation theory,” J. Math. Phys. 6 (8), 1341– (1965). 142 citations

S. Pal, M. Rittby, R.J. Bartlett, D. Sinha and D. Mukherjee, “Multireference coupled-cluster methods using an incomplete model space: Application to ionization potentials and excitation energies of formaldehyde,” Chem. Phys. Lett. 137 (3), 273–278 (1987). 138 citations

J.D. Watts and R.J. Bartlett, “A theoretical study of linear carbon cluster monoanions, and dianions, (n = 2–10),” J. Chem. Phys. 97 (5), 3445–3457 (1992). 138 citations

J.C. Slater, “Hellmann-Feynman and virial theorems in X-alpha method,” J. Chem. Phys. 57 (6), 2389–2396 (1972). 137 citations

J.D. Watts, J. Gauss and R.J. Bartlett, “Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T), and QCISD(T),” Chem. Phys. Letts. 200 (1–2), 1–7 (1992). 135 citations

S.A. Perera, H. Sekino and R.J. Bartlett, “Coupled-cluster calculations of indirect nuclear coupling constants: The importance of non-Fermi contact contributions,” J. Chem. Phys. 101 (3), 2186–2191 (1994). 134 citations

J.S. Kwiatkowski, R.J. Bartlett and W.B. Person, “Contributions from electron correlation to the relative stabilities of the tautomers of nucleic acid bases,” J. Am. Chem. Soc. 110 (8), 2353–2358 (1988). 133 citations

J. Gauss, W.J. Lauderdale, J.F. Stanton, J.D. Watts and R.J. Bartlett, “Analytic energy gradients for open‐shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree-Fock (ROHF) reference functions,” Chem. Phys. Letts. 182 (3–4), 207–215 1991. 129 citations

S.A. Kucharski and R.J. Bartlett, “Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations,” Theoret. Chim. Acta 80 (4–5), 387–405 (1991). 127 citations

L. Meissner, S.A. Kucharski and R.J. Bartlett, “A multireference coupled-cluster method for special classes of incomplete model spaces,” J. Chem. Phys. 91 (10), 6187–6194 (1989). 126 citations

C. Cao, P.J. Hirschfield, and H.P. Cheng, “Proximity of antiferromagnetism and superconductivity in LaFeAsO1-xFx: Effective Hamiltonian from ab initio studies,” Phys. Rev. B 77, 220506 (2008). 125 citations

P. Piecuch, S.A. Kucharski and R.J. Bartlett, “Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches,” J. Chem. Phys. 110 (13), 6103–6122 (1999). 125 citations

J.W. Yu and M.C. Zerner, “Solvent effect on the first hyperpolarizabilities of conjugated organic molecules,” J. Chem. Phys. 100 (10), 7487–7494 (1994). 124 citations

J.F. Stanton, J. Gauss, J.D. Watts and R.J. Bartlett, “A direct product decomposition approach for symmetry exploitation in many‐body methods. I. Energy calculations,” J. Chem. Phys. 94 (6), 4334–4345 (1991). 123 citations

J. Olsen, P. Jørgensen, H. Koch, A. Balkova and R.J. Bartlett, “Full configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions,” J. Chem. Phys. 104 (20), 8007–8015 (1996). 122 citations

L.L. Qiu, S.A. Pabit, A.E. Roitberg and S.J. Hagen, “The 20-residue Trp-cage protein folds in 4 mu s,” J. Am. Chem. Soc. 124 (44), 12952–12953 (2002). 121 citations

L. Meissner and R.J. Bartlett, “A general model-space coupled-cluster method using a Hilbert-space approach,” J. Chem. Phys. 92 (1), 561–567 (1990). 120 citations

D.H. Magers, R.J. Harrison and R.J. Bartlett, “Isomers and excitation energies of C₄,” J. Chem. Phys. 84 (6), 3284–3290 (1986). 119 citations

D.A. Micha, “A self-consistent eikonal treatment of electronic transitions in molecular collisions,” J. Chem. Phys. 78 (12), 7138–7145 (1983). 116 citations

E.A. Salter, H. Sekino and R.J. Bartlett, “Property evaluation and orbital relaxation in coupled cluster methods,” J. Chem. Phys. 87 (1), 502–509 (1987). 116 citations

S.B. Trickey, E.D. Adams, and W.P. Kirk, “Thermodynamic, elastic, and magnetic properties of solid helium,” Rev. Mod. Phys. 44, 668–715 (1972). 116 citations

J.W. Mintmire, J.R. Sabin and S.B. Trickey, “Local density functional methods in 2-dimensionally periodic systems: Hydrogen and beryllium monolayers,” Phys. Rev. B 26 (4), 1743–1753 (1982). 115 citations

J.D. Watts and R.J. Bartlett, “Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies,” Chem. Phys. Letts. 233 (1–2), 81–87 (1995). 113 citations

M. Nooijen and R.J. Bartlett, “Similarity transformed equation-of-motion coupled-cluster theory: Details, examples and comparisons,” J. Chem. Phys. 107 (17), 6812–6830 (1997). 111 citations

L.A. Stolarczyk and H.J. Monkhorst, “Coupled-cluster method in Fock space. 1. General formalism,” Phys. Rev. A 32 (2), 725–742 (1985). 110 citations

K. Szalewicz, B. Jeziorski and H.J. Monkhorst, “Atomic and molecular correlation energies with explicitly correlated Gaussian geminals. 1. 2nd-order perturbation treatment for He, Be, H₂, and LiH,” J. Chem. Phys. 78 (3), 1420–1430 (1983). 107 citations

M. Nooijen and R.J. Bartlett, “A new method for excited states: Similarity transformed equation-of-motion coupled cluster theory,” J. Chem. Phys. 106 (15), 6441–6448 (1997). 111 citations

D.E. Bernholdt, D.H. Magers and R.J. Bartlett, “Stability and properties of C-4 isomers,” J. Chem. Phys. 89 (6), 3612–3617 (1988). 109 citations

H. Sekino and R.J. Bartlett, “Spin-density of radicals by finite-field many-body methods,” J. Chem. Phys. 82 (9), 4225–4229 (1985). 108 citations

J.Q. Sun and R.J. Bartlett, “Second-order many-body perturbation theory calculations in extended systems,” J. Chem. Phys. 104 (21), 8553–8565 (1996). 107 citations

J.D. Watts and R.J. Bartlett, “Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: The EOM-CCSDT-3 and EOM-CCSD((T) methods,” Chem. Phys. Letts. 258 (5–6), 581–588 (1996). 102 citations

Highly Cited Publications by QTP Faculty at Other Locations

H.J. Monkhorst and J.D. Pack, “Special points for Brillouin-zone integrations,” Phys. Rev. B 13 (12), 5188–5192 (1976). 8,221 citations

W.D. Cornell, P. Cieplak, C.I. Bayley, I.R. Gould, K.M. Merz, et al., “A 2nd generation force-field for the simulation of proteins, nucleicacids, and organic molecules,” J. Am. Chem. Soc. 117 (19), 5179–5197 (1995). 4,772 citations

F. Mohamadi, N.G.J. Richards, W.C. Guida, et al., “Macromodel: An integrated software system for modeling organic and bioorganic molecules using molecular mechanics,” J. Comp. Chem. 11 (4), 440–467 (1990). 3,242 citations

J.C. Slater and G.F. Koster, “Simplified LCAO method for the periodic potential problem,” Phys. Rev. 94 (6), 1498–1524 (1954). 2,728 citations

J.C. Slater, “A simplification of the Hartree-Fock method,” Phys. Rev. 81 (3), 385–390 (1951). 2,535 citations

P.O. Löwdin, “Quantum theory of many-particle systems. 1. Physical interpretations by means of density matrices, natural spin-orbitals, and convergence problems in the method of configurational interaction,” Phys. Rev. 97 (6), 1474–1489 (1955). 2,100 citations

P.O. Löwdin, “On the non-orthogonality problem connected with the use of atomic wave functins in the theory of molecules and crystals,” J. Chem. Phys. 18 (3), 365–375 (1950). 1,725 citations

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