Gergely Gidofalvi, Ph.D.

Associate Professor of Chemistry

Gergely Gidofalvi was born in Budapest, Hungary, in 1977 and moved to the United States in 1996. He received his B.S. degree in 2002 from San Diego State University, his M.S. degree from The University of Chicago in 2003, and in 2006 his Ph.D. from The...

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Education & Curriculum Vitae

Ph.D., Chemistry, University of Chicago

M.S., Chemistry, University of Chicago

B.S., Chemistry, summa cum laude, San Diego State University

Curriculum Vitae

Courses Taught

CHEM 101/101L: General Chemistry and lab

CHEM 206/206L: Inorganic Chemistry and lab

CHEM 310L: Quantitative Analysis Lab

CHEM 320/321: Physical Chemistry I & II

CHEM 471: Chemical Bibliography

CHEM 498A/B: Thesis

Gergely Gidofalvi was born in Budapest, Hungary, in 1977 and moved to the United States in 1996. He received his B.S. degree in 2002 from San Diego State University, his M.S. degree from The University of Chicago in 2003, and in 2006 his Ph.D. from The University of Chicago under the supervision of David A. Mazziotti. The latter work consisted of the development and application of variational reduced-density-matrix theory to strongly correlated systems. Between 2007 and 2010, he worked with Dr. Ron Shepard on the graphically contracted function method as a Director's Postdoctoral Fellow at Argonne National Laboratory. From 2010 to the present time, he has been on the faculty of Gonzaga University in the Department of Chemistry and Biochemistry. His research focuses on the development and implementation of efficient computational algorithms for modelling molecular properties and energetics of reactions.

J. Fosso-Tande, T.-S. Nguyen*, G. Gidofalvi, and A. E. DePrince III, J. Chem. Theor. and Comp., 12, 2260-2271 (2016). “Large-scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods”

R. Shepard, S. R. Brozell, and G. Gidofalvi, J. Phys. Chem A 119, 7924 (2015).“The representation and parameterization of orthogonal matrices”

Evan Jahrman*, Proceedings Of the National Conference on Undergraduate Research 2014. “The use of natural orbitals in predicting molecular properties” http://www.ncurproceedings.org/ojs/index.php/NCUR2014/article/view/1034

G. Gidofalvi, S. R. Brozell, and R. Shepard, Theor. Chem. Acc. 133, 1512 (2014). “Wave function analysis with Shavitt graph density in the graphically contracted function method”

R. Shepard, G. Gidofalvi, and S. R. Brozell, J. Chem. Phys. 141, 064106 (2014).“The graphically contracted function method: II A general procedure for the parameterization of orthogonal matrices and its application to arc factors”

R. Shepard, G. Gidofalvi, and S. R. Brozell, J. Chem. Phys. 141, 064105 (2014).“The graphically contracted function method: I Formulation and implementation”

G. Gidofalvi, D. A. Mazziotti, J. Phys. Chem. A 118, 495 (2014). “Molecule-optimized basis sets and Hamiltonians for accelerated electronic structure calculations of atoms and molecules”

P. G. Szalay, T. Müller, G. Gidofalvi, H. Lischka, and R. Shepard, Chem. Rev. 112, 108 (2012). “Multiconfiguration self-consistent field and multireference configuration interaction methods and applications”

K. Pelzer, L. Greenman, G. Gidofalvi, and D. A. Mazziotti, J. Phys. Chem. A 115, 5632 (2011). “Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size”

G. Gidofalvi and R. Shepard, Mol. Phys. 108, 2717 (2010). “Exploiting sparsity in the graphically contracted function configuration interaction method”

R. Shepard, G. Gidofalvi, and P. D. Hovland, Int. J. Quantum Chem. 110, 2938 (2010). “An efficient recursive algorithm to compute wave function optimization gradients for the graphically contracted function method”

G. Gidofalvi, R. Shepard, Int. J. Quantum Chem. 109, 3552 (2009). “The evaluation of spin density matrices within the graphically contracted function method”

G. Gidofalvi, R. Shepard, J. Comp. Chem. 30, 2414 (2009).“Computation of determinant expansion coefficients within the graphically contracted function method”

G. Gidofalvi, D. A. Mazziotti, Phys. Rev. A 80, 022507 (2009). “Direct calculation of excited-state electronic energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation”

G. Gidofalvi, D. A. Mazziotti, J. Chem. Phys. 129, 134108 (2008). “Active-space two-electron reduced-density-matrix method: complete active-space calculations without diagonalization of the N-electron Hamiltonian”

G. Gidofalvi, D. A. Mazziotti, J. Chem. Phys. 127, 244105 (2007). “Multireference self-consistent field energies without the many-electron wavefunction through a variational low-rank two electron reduced-density-matrix method”

G. Gidofalvi, D. A. Mazziotti, J. Chem. Phys. 126, 024105 (2007). “Molecular properties from variational reduced-density-matrix theory with three-particle N-representability conditions”

G. Gidofalvi, and D. A. Mazziotti, J. Chem. Phys. 125, 144102 (2006). “Computation of dipole, quadrupole, and octupole surfaces from the variational two-electron reduced density matrix method”

G. Gidofalvi, D. A. Mazziotti, Phys. Rev. A 74, 012501 (2006). “Computation of quantum phase transitions by reduced-density-matrix mechanics”

J. D. Farnum, G. Gidofalvi, and D. A. Mazziotti, J. Chem. Phys. 124, 234103 (2006). “Modeling the influence of a laser pulse on the potential energy surface in optimal molecular control theory”

G. Gidofalvi, D. A. Mazziotti, J. Phys. Chem. A 110, 5481 (2006).“Variational reduced-density matrix theory applied to the potential energy surfaces of carbon monoxide in the presence of electric fields”

G. Gidofalvi, D. A. Mazziotti, Phys. Rev. A 72, 052505 (2005).“Spin and symmetry adaptation of the variational two-electron reduced-density-matrix method”

G. Gidofalvi, D. A. Mazziotti, J. Chem. Phys. 122, 194104 (2005).“Application of variational reduced-density-matrix theory to the potential energy surfaces of the nitrogen and carbon dimers”

G. Gidofalvi, D. A. Mazziotti, J. Chem. Phys. 122, 094107 (2005). “Application of variational reduced-density-matrix theory to organic molecules”

G. Gidofalvi, D. A. Mazziotti, Chem. Phys. Lett. 398, 434 (2004). “Variational reduced-density matrix theory: strength of Hamiltonian-dependent positivity conditions”

G. Gidofalvi, D. A. Mazziotti, Phys. Rev. A 69, 042511 (2004). “Boson correlation energies via variational minimization with the two-particle reduced density matrix: Exact N-representability conditions for harmonic interactions”

G. Gidofalvi, C. F. Wong, and J. A. McCammon, J. Chem. Ed. 79, 1122 (2002). “Entropy loss of hydroxyl groups of balanol upon binding to protein kinase A”

With recent advances in the computational resources available to chemists, computational methods that describe the electronic structure of atoms and molecules have become an increasingly useful tool for understanding/interpreting molecular properties as well as the energetics and dynamics of reactions. Nonetheless, to help establish electronic structure theory as a truly predictive tool in chemistry, research in our group focuses on the development of more accurate and cost-effective methods. Our recent work (in collaboration with Florida State University and Q-Chem, Inc.) aims to implement two-electron reduced density matrix based approaches that are orders of magnitude more efficient than conventional models and can accurately capture the complex electronic structure of strongly correlated molecules and materials. In conjunction with collaborators at Argonne National Laboratory, we are also actively pursuing the development of the Graphically Contracted Function approach for electronic structure theory; this method, although still in its infancy, has the potential to significantly improve the cost-effectiveness and accuracy of current state-of-the-art computational models.