个人简介

B.S., Millsaps College, 1966 Ph.D., The University of Florida, 1971 NSF Postdoctoral Fellow, Aarhus University, 1971-72 Postdoctoral Fellow, The Johns Hopkins University, 1972-74 AWARDS * Award in Theoretical Chemistry, American Chemical Society, 2007 * Schrödinger Award, World Association of Theoretical and Computational Chemists, 2008 * Boys-Rahman Award, Royal Society of Chemistry, 2009-2010

研究领域

Physical

Quantum chemistry, molecular electronic structure and spectra, ab initio many-electron methods Rod Bartlett pioneered the development of coupled-cluster (CC) theory in quantum chemistry to offer highly accurate solutions of the Schroedinger equation for molecular structure and spectra, presenting the CCSD, CCSD[T], CCSDT, CCSDT[Qf], and CCSDTQ methods among many others. He extended the CC theory to excited, ionized, and electron attached states with his equation-of-motion EOM-CC methods. His group formulated analytical gradient theory for CC theory, making it possible to readily search potential energy surfaces and to provide vibrational spectra. His group introduced the STEOM-CC extensions for excited states. His group is also responsible for the widely used ACES II and massively parallel ACES III program system. He is the author of more than 500 journal articles and book chapters. He is the co-author with Isaiah Shavitt of the definitive book on coupled-cluster theory, "Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster theory," Cambridge Press, 2009. Research topics include: * The search for metastable, high-energy density molecules (HEDM) like N4 N8, and N5-, which he has long predicted to exist. (The pentazole anion, an aromatic five-membered ring, was recently observed for the first time in negative ion mass spectra and in solution by NMR, verifying his prediction). * Non-linear optical properties of molecules, where his work resolved long-standing discrepancies between theory and electric-field induced second and third harmonic generation experiments. The new theory produced in this work introduced any-order time-dependent Hartree-Fock theory for frequency dependent properties and that for the initial time-dependent CC results. * Carbon clusters, where his work on the rhombic form of C4, which he found to be competitive in stability with its linear triplet form, has been instrumental in the closed-shell vs. open-shell debate about small carbon clusters. Cyclic forms of C5 and C6 have been observed spectroscopically, while reports of rhombic C4 have been reported in Coulomb explosion experiments. * NMR coupling constants. His EOM-CCSD work is the first to offer predictive results for NMR coupling constants whose average errors are~ 3Hz. With this tool, he provided fingerprints for the non-classical bridged H atom in ethylcarbenium and the bridged, pentacoordinate C atom in the 2-norbornyl cation which had resisted experimental determination. The latter results are also in exceptional agreement with the coupling constants that could be obtained experimentally by Olah, substantiating the accuracy of his predictions. For H bonds he provides formulae to relate the two-atom coupling constant to the distance between the atoms that are H-bonded which provides a new probe to assist biomolecular structure determination that is complementary to Xray determination where the H atoms cannot be observed. His group continually introduces new correlated quantum chemical methods: * New correlated methods for polymers, recently reporting the first CCSD results. * Ab Initio density functional theory, an approach that unlike other current hybrid or gradient corrected DFT methods has to converge to the right answer in the limit like ab initio quantum chemistry. The most recent work derives the exact exchange-correlation potential of DFT from coupled-cluster theory, making a seamless connection between wave-function theory and density functional theory. * The "transfer Hamiltonian" procedure to make it possible to do quantum mechanically based, "predictive" simulations for materials. * The natural linear scaled NLSCC methods for very large molecules.

近期论文

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P. Verma and R.J. Bartlett, "Increasing the applicability of DFT. IV. Consequences of ionization-potential improved exchange-correlation potentials," J. Chem. Phys. 140, 18A534/1-11 (2014). J.N. Byrd, V.F. Lotrich and R.J. Bartlett, "Correlation correction to configuration interaction singles from coupled cluster perturbation theory," J. Chem. Phys. 140, 234108 (2014). S. Maity, D. Parker, R. Kaiser, B. Ganoe, S. Fau, A. Perera, and R.J. Bartlett, "Gas-phase synthesis of boronylallene (H CCCH(BO)) under single collision conditions: A crossed molecular beams and computational study," J. Phys. Chem. A 118, 3810- 3819 (2014). A. Perera, R. Molt, Jr., V.F. Lotrich, and R.J. Bartlett, "Singlet-triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods," Theor. Chem. Acc. 133, 1514/1-13 (2014). V. Rishi, A. Perera, and R.J. Bartlett, "Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods," Theor. Chem. Acc. 133, 1515/1-10 (2014). D. Bokhan, D.N. Trubnikov, M. Musial and R.J. Bartlett, "Equation-of-motion coupled cluster method for ionized states with partial inclusion of connected triples: Assessment of the accuracy in regular and explicitly-correlated approaches," Chem. Phys. Letts. 610-611, 173-178 (2014). H. Chen, A. Perera, T. Watson and R.J. Bartlett, "Theoretical study of low-lying excited states of HSX (X=F, Cl, Br, I)," Chem. Phys. Letts. 602, 34-39 (2014). A. Ghosh, N. Vaval, S. Pal and R.J. Bartlett, "Complex absorbing potential based equation-of-motion coupled cluster method for the potential energy curve of CO2- anion," J. Chem. Phys. 141, 164113 (2014). R.W. Molt,Jr., R.J. Bartlett, T. Watson, Jr. and A. Bazanté, "Conformers of CL-20 explosive and ab initio refinement using perturbation theory: Implications to detonation mechanisms," J. Phys. Chem. A, 10.1021/jp305443h (2012). R.W. Molt, Jr., A. Bazanté, T. Watson, Jr., and R.J. Bartlett, "Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies," J. Mol. Model. 10.1007/s00894-012-1663-1 (2012). T.J. Watson Jr. and R.J. Bartlett, "Infinite order relaxation effects for core ionization energies with a variational coupled cluster ansatz," Chem. Phys. Lett., 555, 235-238 (2013). R.W. Molt, Jr., A. Bazanté, T.J. Watson Jr., and R.J. Bartlett, "The great diversity of HMX conformers: Probing the PES using CCSD(T)," J. Phys. Chem. A 117, 3467-3473 (2013). T.J. Watson, Jr., V. Lotrich, P. Szalay, A. Perera, and R.J. Bartlett, "Benchmarking for perturbative triple-excitations in EE-EOM-CC methods," J. Phys. Chem. A 117, 2569-2579 (2013). S. Maity, D. Parker, B. Dangi. R. Kaiser, St. Fau, A. Perera, and R.J. Bartlett, "A crossed molecular beam and ab-initio investigation of the reaction of boron monoxide (BO; X#) with methylacetylene (CHCCH; XA) – competing atomic hydrogen and methyl loss pathways," J. Phys. Chem. A, 10.1021/jp402743y (2013). M. Musial, K. Kowalska-Szojda, D. Lyakh, and R.J. Bartlett, "Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers," J. Chem. Phys. 138, 194103/1-8 (2013). P.G. Szalay, T. Watson, A. Perera, V. Lotrich, and R.J. Bartlett, "Benchmark studies on the building blocks of DNA. 3. Watson-Crick and stacked base pairs," J. Phys. Chem. A 117 (15), 3149-3157 (2013). D. Lyakh and R.J. Bartlett, "Algebraic connectivity analysis in molecular electronic structure theory II: Total exponential formulation of second-quantized correlated methods, Mol. Phys. 112 (2), 213-260 [10.1080/00268976.2013.807946] (2014). J. Byrd, R.J. Bartlett and J. A. Montgomery, Jr, "At what chain length do unbranched alkanes prefer folded conformations?" J. Phys. Chem. A, 10.1021/jp4121854 (2014). T.P. Kelly, A. Perera, R.J. Bartlett, and J.C. Greer, "Monte Carlo configuration interaction with perturbation corrections for dissociation energies of first row diatomic molecules: C , N , O , CO, and NO," J. Chem. Phys. 140, 084114/1-10 (2014). A. Melnichuk and R.J. Bartlett, "Relaxed active space: Fixing tailored-CC with high order cluster. Part II. J. Chem. Phys. 140, 064113/1-6 (2014).