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 many-body methods (e.g. coupled cluster theory), but we don’t shy away from density functional theory.

Perspective Graduate Students

We are always interested in recruiting new talented graduate students interested in the development and application of electronic structure methods. If you have a background in physical chemistry, physics, math, applied math, or computer programming, we encourage you to apply to Emory’s PhD program or contact Francesco directly. Information about Emory’s Chemistry PhD program (including the link to apply on-line) can be found here

News

  • April 29, 2016 Jeff’s communication on an adaptive CI with tunable accuracy was published in the JCP!
  • April 27, 2016 York’s new paper on the non-perturbative multireference DSRG is now published in the JCP!
  • April 14, 2016 Congratulations to Kevin for receiving a U.S. Department of Energy (DOE) Office of Science Graduate Student Research (SCGSR) award!
  • March 28, 2016 Jeff’s manuscript on adaptive configuration interaction was just posted on arXiv.
  • March 2, 2016 Kevin’s first paper on the density-fitted/Cholesky-decomposed DSRG-MRPT2 was just posted on arXiv.
  • February 23, 2016 Francesco received an Alfred P. Sloan Research Fellowship in Chemistry
  • February 18, 2015 York’s new paper on the linearized MR-DSRG(2) is posted on arXiv.
  • December 8, 2015 Prakash and Wallace’s paper is now published in JCTC.ct-2015-00817n_0006
  • November 13-14, 2015 We hosted the 2015 Psi4 Developers Workshop at Emory University.
  • September 21-25, 2015 Wallace gave a talk at the National Organization for Black Chemists and Chemical Engineers Conference (NOBCChE). He also won an ACS Graduate Student Exchange award. Congratulations Wallace! Here is a photo of the Emory delegates (from left to right: Keon Reed, Felicia Fullilove, Monya Ruffin, and Wallace Derricotte).
    Emory Representatives at NOBCChE-small
  • August 25, 2015 Prakash and Wallace submitted their new paper on X2C-OCDFT.
  • May 16, 2015 Congratulations to Jeff for winning the first poster prize at SETCA 2015.
  • April 21, 2015 Francesco gave a talk on the The similarity renormalization group at the National Superconducting Cyclotron Laboratory/Michigan State University.
  • March 28, 2015 Francesco gave a talk on the The similarity renormalization group in quantum chemistry at the workshop of the Espace de Structure Nucléaire Théorique in Saclay, France.
  • March 26, 2015 Our paper on the multireference DSRG was just accepted in JCTC.
  • March 24, 2015 Francesco gave a talk on Simulating X-Ray Absorption Spectra with Orthogonality Constrained DFT and Relativistic Hamiltonians at the ACS meeting in Denver.
  • March 3, 2015 Our paper on the single-reference driven similarity renormalization group approach is part of the 2014 Journal of Chemical Physics Editors’ Choice in Theoretical Methods and Algorithms.
  • 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
    Chemistry
     (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!.