Welcome to the Evangelista lab at Emory University!

We are a newly formed research group in theoretical chemistry. Our focus is the development of new electronic structure methods to address chemical phenomena that are not well understood. Having a predilection for rigorous theoretical approaches that follow from first principles, we are particularly fond of coupled cluster theory, but we don’t shy away from density functional theory.


  • February 10, 2014 Submitted a new paper on the multireference driven similarity renormalization group.
  • January 26, 2015 Congratulations to Wallace! His paper on OCDFT-NEXAS just got accepted in PCCP.
  • December 17, 2014 Graduate students Kevin Hannon, Jeff Schriber, and Tianyuan (Sam) Zhang have officially joined the group!
  • November 26, 2014 Submitted a new paper on the simulation of X-ray absorption spectra with orthogonality constrained DFT.
  • November 21, 2014 Congratulations to Wallace Derricotte for passing his second year report and becoming a PhD candidate!
  • September 25, 2014 Check out photos of our new lunch room and visitor space.
  • September 1, 2014 Two first-year graduate students, Kevin and Sam, join the group for a rotation.
  • August 7, 2014 Check out photos of the Emerson center renovations.
  • July 9, 2014 Our paper on the driven similarity renormalization group approach was just accepted!
  • May 31, 2014 Submitted a new paper on the similarity renormalization group approach.
  • April 1, 2014 SETCA will start in about two weeks. We are getting ready to host about 105 participants!
    SETCA2014 banner
  • April 1, 2014 Congratulations to Wallace Derricotte for receiving a National Science Foundation Graduate Fellowship!
  • March 21, 2014 The paper Adaptive multiconfigurational wave functions is now on arXiv (arXiv:1403.4117).
  • March 17, 2014 The paper Orthogonality Constrained Density Functional Theory for Electronic Excited States co-authored with Phillip Shushkov and John Tully was selected for a virtual issued of JCTC and JCP on Developments in Theoretical Chemistry.

  • March 11, 2014, The first paper of the group on adaptive wave function methods was accepted in The Journal of Chemical Physics.
  • February 17, 2014, This year Francesco is going to organize the 2014 meeting of the Southeast Theoretical Chemistry Association (SETCA). Information about the meeting can be found at www.setca2014.info.
  • February 7, 2014, We are delighted to welcome Wallace Derricotte, the first graduate student of the Evangelista Lab!
  • January, 2014, Added a page for CHEM532 Modern Techniques in Computational and Theoretical
     (lecture slides, programming projects, etc.)
  • December 5, 2013, Francesco delivered a talk to C4 group in Zürich, Switzerland.
  • December 2, 2013, The first paper of the Evangelista lab was submitted!
  • September 20, 2013, First group meeting of the lab, we are going to meet from 2 to 3 p.m.
  • September 7, 2013, Graduate students Arshad Karumbamkandathil, Keon Reid, and Juncheng Yang join the lab for a rotation.
  • September 7-12, 2013, Francesco will attend the 2013 Fall ACS Meeting in Indianapolis and present a paper in the Quantum Mechanics in Many Dimensions symposium. The title of his talk is “Adaptive Quantum Chemistry Methods”.
  • August 30, 2013, We have a new url: www.evangelistalab.org.
  • June 3, 2013, Welcome to Wallace Derricotte, who joins the Evangelista research group for a summer rotation.
  • June 2-7, 2013, Will attend the 7th Conference on Molecular Quantum Mechanics (MQM2013) in Lugano, Switzerland.
  • April 16, 2013,The paper Orthogonality Constrained Density Functional Theory for Electronic Excited States written with Phillip Shushkov and John Tully was accepted for publication in JPC A.
  • April 9, 2013, A public beta release of PSI4 is now available!.