Rodney J. Bartlett

About

Rodney J. Bartlett is a Graduate Research Professor in the Department of Chemistry at the University of Florida. His research has pioneered coupled-cluster (CC) theory and its equation-of-motion extensions, enabling highly accurate predictions of molecular structures and spectra. His group developed the widely used ACES II and III program systems and applied CC theory to predict and identify novel high-energy molecules such as N5–, N5O+, and N8. Bartlett provided the first predictive-quality theoretical values for non-linear optics and NMR couplings, resolving discrepancies between theory and experiment. His team also developed natural linear scaled CC, correlated quantum chemical methods for polymers, the transfer Hamiltonian for materials, and correlated orbital theory (COT), which defines the QTP family of density functionals. His extensive contributions have significantly advanced the field of theoretical and computational chemistry.

Research topics

• Computer Science
• Statistical physics
• Physics
• Quantum mechanics
• Programming language
• Parallel computing
• Mathematics
• Statistics
• Software engineering
• Atomic physics

Selected publications

• Advanced concepts in electronic structure (ACES) software programs

  The Journal of Chemical Physics · 2020 · 38 citations

  The advanced concepts in electronic structure (ACES) programs are products of the Bartlett research group at the University of Florida. They consist of ACES II, which is serial, and ACES III and Aces4, which are massively parallel. All three programs are publically available free of charge. The focus of the ACES implementations is coupled cluster theory and many-body-perturbation theory. We give an overview of the ACES programs, discuss the many features of the program systems, and document the…

  DOI

• Index of multi-determinantal and multi-reference character in coupled-cluster theory

  The Journal of Chemical Physics · 2020 · 32 citations

  1st authorCorresponding

  A full configuration interaction calculation (FCI) ultimately defines the innate molecular orbital description of a molecule. Its density matrix and the natural orbitals obtained from it quantify the difference between having N-dominantly occupied orbitals in a reference determinant for a wavefunction to describe N-correlated electrons and how many of those N-electrons are left to the remaining virtual orbitals. The latter provides a measure of the multi-determinantal character (MDC) required to…

  DOI

• A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

  The Journal of Chemical Physics · 2024-06-04 · 12 citations

  articleOpen accessSenior author

  A major difficulty in quantum simulation is the adequate treatment of a large collection of entangled particles, synonymous with electron correlation in electronic structure theory, with coupled cluster (CC) theory being the leading framework for dealing with this problem. Augmenting computationally affordable low-rank approximations in CC theory with a perturbative account of higher-rank excitations is a tractable and effective way of accounting for the missing electron correlation in those app…

  PublisherOA PDFDOI

• Nonconvergence of the Feynman-Dyson diagrammatic perturbation expansion of propagators

  Physical review. A/Physical review, A · 2024-05-16 · 10 citations

  articleOpen accessSenior author

  Using a general-order ab initio many-body Green's function method, we numerically illustrate several pathological behaviors of the Feynman-Dyson diagrammatic perturbation expansion of one-particle many-body Green's functions as electron Feynman propagators. (i) The perturbation expansion of the frequency-dependent self-energy is not convergent at the exact self-energy in many frequency domains. (ii) An odd-perturbation-order self-energy has a qualitatively wrong shape and, as a result, many root…

  PublisherOA PDFDOI

• Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry

  The Journal of Physical Chemistry A · 2024-08-28 · 5 citations

  articleCorresponding

  Coupled cluster theory has had a momentous impact on the ab initio prediction of molecular properties, and remains a staple ingratiate in high-accuracy thermochemical model chemistries. However, these methods require inclusion of at least some connected quadruple excitations, which generally scale at best as O(N9) with the number of basis functions. It is very difficult to predict, a priori, the effect correlation of past CCSD(T) on a given reaction energy. The purpose of this work is to examine…

  PublisherDOI

Recent grants

• ITR: Science and Software for Predictive Simulation of Chemo-Mechanical Phenomena in Real Materials

  NSF · $2.5M · 2003–2008

• US-France Cooperative Research: Electronic Spectroscopy and Photochemistry of Transition Metal Complexes Studied via Coupled-Cluster Calculations and Wavepacket Propagation

  NSF · $20k · 2004–2007

• Super instruction architecture for petascale computing.

  NSF · $40k · 2009–2013

Frequent coauthors

• Ajith Perera

  University of Florida

  109 shared

• S. Ajith Perera

  Friedrich Schiller University Jena

  101 shared

• Janet E. Del Bene

  Youngstown State University

  88 shared

• José Elguero

  Instituto de Química Médica

  55 shared

• Ibón Alkorta

  Instituto de Química Médica

  54 shared

• John D. W. Watts

  Corpus Christi College

  54 shared

• George D. Purvis

  University of Florida

  53 shared

• John F. Stanton

  University of Florida

  48 shared

Labs

• Rodney J. BartlettPI

Education

• PhD, Chemistry

  University of Florida

  1971

Awards & honors

• Humboldt Senior Research Award (2014)
• The Boys-Rahman Prize of the Royal Society of Chemistry (RSC…
• The Schrödinger Medal of the World Association of Theoretica…
• The American Chemical Society (ACS) award in Theoretical Che…
• The Florida ACS Award (2000)

Similar researchers at University of Florida

• George Christouh-133
• Alberto Perezh-59
• Richardsonh-50