Francesco A. Evangelista

M.S. in Physical Chemistry
University of Pisa
Pisa, Italy

M.S. in Chemistry
Scuola Normale Superiore di Pisa
Pisa, Italy

Center for Computational Chemistry
1004 Cedar St.
The University of Georgia
Athens, GA 30602

706-542-7374

frank(at)ccc.uga.edu

My CV

Research Interests

Multireference Coupled Cluster based on Wave-Operator Theory

My primary research topic is the development and implementation of multi-reference methods based on the coupled cluster approach. The reason to investigate this area of theory is my interest in excited states and bond breaking processes. These problems require a wavefunction that includes a correct description of the multi-reference character, and at the same time, a proper account of dynamical correlation and the requirement that the energy is size extensive. Multi-reference coupled cluster methods aim to meet al these requirements. My first advances in this topic involved the coding of string and determinant based algorithms that are capable of performing arbitrary order single-reference and multi-reference coupled cluster computations. These programs make the implementation and testing of new theories very easy and straightforward.
Recently I was able to implement various MRCC theories based on wave-operator theory at the CCSD level of approximation. These include the state specific method by Mukherjee (MkCC), Brillouin-Wigner MRCC (BWCC) of Hubac and co-workers, and the a posteriori correction to BWCC (apBWCC). Right now I am testing these theories on molecular systems.
Future directions include the development of a (T) correction, testing of new MRCC theories, application of MRCC to excited states.

Damage to DNA Subunits

My secondary research topic is the chemistry of DNA damage. Damages such as strand breaks may be caused by different factors, for example, reaction with chemical species or interaction with highly energetic photons and electrons. Although, these sources of damage have been investigated experimentally, little progress has been made in understanding of the underlying mechanism of DNA damage. My current research is focused on the radicals and the anions derived from the basic components of DNA (bases, nucleosides). In particular I have investigated the product obtained by abstraction of one hydrogen atom. The radicals that I have studied show a strong tendency to bind an 'extra electron.' Some of the nucleoside's anions also show the tendency to dissociate. These findings are currently being related to experimental observations.

Work in Progress

PSIMRCC project.
Second-order Mukherjee perturbation theory.
Perturbative triple excitations in Mk-MRCC.
Analytic gradients of Mk-MRCC.

Notes

Notes on Many-Body Theories

Notes on programming second quantization

Part I: Number Representation

Publications

"Radicals Derived from Adenine: Prediction of Large Electron Affinities with a Considerable Spread", F. A. Evangelista, A. Paul, and H. F. Schaefer, J. Phys. Chem. A. 108, 3565 (2004).
"Structures and Energetics of Adenosine Radicals: (2'-dAdo - H)", F. A. Evangelista and H. F. Schaefer, J. Phys. Chem. A 108, 10258 (2004).
"Hydrogen Atom and Hydride Anion Addition to Adenine: Structures and Energetics", F. A. Evangelista and H. F. Schaefer, ChemPhysChem 7, 1471 (2004).
"High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems", F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 125, 154113 (2006).
"In search of definitive signatures of the elusive NCCO radical", A. C. Simmonett, F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 014306 (2007)
"Coupling term derivation and general implementation of state-specific multireference coupled cluster theories", F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 024102 (2007) .
"Triple excitations in state specific multireference coupled cluster theory. Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems", F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer, and J. Gauss, J. Chem. Phys. 128, 124104 (2008).

In the queue

"Electron Attachment to Pyrimidine Dimers", F. A. Evangelista and H. F. Schaefer.

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