Rodney J. Bartlett
Graduate Research Professor of Chemistry and Physics

Quantum Theory Project
Department of Chemistry
University of Florida

VOICE: (352) 392-6974

EMAIL: bartlett@qtp.ufl.edu

HOMEPAGE: http://www.qtp.ufl.edu/~bartlett/

Research Interests

Bartlett is primarily responsible for pioneering many-body methods in quantum chemistry?that is, many-body perturbation theory (MBPT1,2; also known as MP) and its infinite-order coupled-cluster (CC)3-9 generalizations?for electron correlation and for helping to establish the now well known paradigm of size-extensive methods [MBPT(2)<CCD<CCSD<CCSD(T)<CCSDT<CCSDT(Qf)<CCSDTQ<Full CI] for converging electronic structure results for molecules.10
Today, the quantum chemical method of choice for highly accurate, predictive molecular results is most frequently coupled-cluster theory. The method derives from the ansatz of Coester and Kummel, and of Cizek, with the first general implementation (CCD) by Bartlett and Purvis in 1978.4 The CCSD method was derived and first presented in 1982 by Bartlett and Purvis,6 and then Bartlett et al. added triple excitations, initially in 19847 in an iterative and non-iterative form8 and fully in 1987.9 In 1993, the Bartlett group also presented CCSDTQ.10 Today, the CCSD[T]8 and its extension, CCSD(T) of Pople, et. al., both non-iterative approximations to Bartlett¡¯s CCSDT-1,11 pervade electronic structure theory. Coupled-cluster methods offer such an accurate evaluation of electron correlation that, when combined with extrapolated basis sets, definitive results can be obtained for molecular energies and other properties. Bartlett has further formulated and implemented the theory to analytically obtain gradients12 for structure and vibrational spectra (a necessity for any widely used quantum mechanical method) and for applications to excited states and electronic spectra, 13,14 for NMR coupling constants,15 and for hyperpolarizabilities.16
In recent work he and his group have introduced Ab Initio Density Functional Theory as the connecting link between wavefunction theory and DFT17-19 and have focused their theoretical NMR effort on the important issue of coupling constants across H-bonds20-22, and their role in determining biomolecular structures.

Recent Publications

J. E. DelBene, S. A. Perera, and R. J. Bartlett, "What Parameters Determine N-N and O-O Coupling Constants (2hJx-x)Across X-H+-X Hydrogen Bonds?" J. Phys. Chem. A 105, 930-934 (2001).

K. Runge, M.G. Cory, and R. J. Bartlett, "The Calculation of Thermal Rate Constants for Gas Phase Reactions: The Quasi-Classical Flux-Flux Autocorrelation Function (QCFFAF) Approach," J. Chem. Phys. 114, 5141-5148 (2001).

M. Tobita, R. J. Bartlett, "Structure and stability of N6 isomers and their spectroscopic characteristics," J. Phys., Chem. A 105, 4107-4113 (2001).

T. M. Henderson, K. Runge, and R. J. Bartlett, "Electron Correlation in Artificial Atoms," Chem. Phys. Lett. 337, 138-142 (2001).

M. Tobita, S. Hirata, and R. J. Bartlett, "A crystalline orbital study of polydiacetylenes," J. Chem. Phys. 114, 9130-9141 (2001).

S. Fau, R. J. Bartlett, "Possible Products of the end-on-addition of to , J. Phys. Chem. A 105, 4096-4106 (2001).

L. Meissner and R. J. Bartlett, " A new approach to the problem of noniterative corrections within the coupled-cluster framework," J. Chem. Phys. 115, 50-61 (2001).

S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke, J. D. Talman, "Can optimized effective potentials be determined uniquely?," J. Chem. Phys. 115, 1635-1649 (2001).

Y. Hsiao, K. Runge, M.G. Cory, and R. J. Bartlett, "Direct Molecular Dynamics Using Quantum Chemical Hamiltonians: C60 Impact on a Passive Surface," J. Phys. Chem. 105, 7004-7010 (2001).

K. J. Wilson, S. A. Perera and R. J. Bartlett, "Stabilization of the Pseudo-benzene N6 ring with Oxygen," J. Phys. Chem. A 105, 7693-7699 (2001).

M. Musial, S. Kucharski, and R. J. Bartlett, "Coupled cluster study of the triple bond," Chem. Phys., Special Issue of THEOCHEM in honor of Josef Paldus, J. Mol Structure 547, 269-278 (2001).

S. A. Perera and R. J. Bartlett, "A correlated ab initio study of Karplus relations for model peptides," J. Am. Chem. Soc., J. Mag. Res. 39, S183-S189 (2001).

S. Hirata, I. Grabowski, M. Tobita and R. J. Bartlett, "Highly Accurate Treatment of Electron Correlation in Polymers: Coupled-Cluster and Many-Body Perturbation Theories," Chem. Phys. Lett. 345, 475-480 (2001).

S. Hirata, M. Nooijen, I. Grabowski and R.J. Bartlett, "Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis," J. Chem. Phys. 114, 3967-3968 (2001).

S. Kucharski, M. Wloch, M. Musial and R.J. Bartlett, "Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method," J. of Chem. Phys. 115, 8263-8266 (2001).

J. E. Del Bene, S. A. Perera, and R. J. Bartlett, "N-N spin Coupling Constants across N-H-N and N-H+-N Hydrogen Bonds: Can Coupling Constants Provide Reliable Estimates of N-N Distances in Biomolecules?" J. Mag. Res 39, S109 (2001).

S. Ivanov, S. Hirata and R. J. Bartlett, "Finite-Basis-Set Optimized Effective Potential Exchange-Only Method," J. Chem. Phys. 116, 1269-1276 (2002).

J. Szczepanski, J. Banisaukas, M. Vala, S. Hirata, R.J. Bartlett, and M. Head Gordon, "Vibrational and electronic spectroscopy of the fluorene cation," J. Phys. Chem. A 106, 63-73 (2002).

I. Grabowski, S. Hirata, S. Ivanov and R.J. Bartlett, "Ab initio density functional theory: OEP-MBPT(2) - a new orbital-dependent correlation functional," J. Chem. Phys. 116, 4415-4425 (2002).

A.D. Yau, S.A. Perera, and R.J. Bartlett, "Vertical ionization potentials of ethylene: the right answer for the right reason," Mol. Phys. 100, 835-842 (2002).