Faculty  Physical Chemistry 
Born Ridgewood, New Jersey, 1973.
Princeton University, A.B., 1995.
Harvard University, Ph.D., 1999.
Duke University, Postdoctoral Fellow, 1999.
Princeton University, NSF Postdoctoral Fellow, 2000-2001.
The University of Chicago, Assistant Professor, 2001-.
 
Accolades
2008 Microsoft Newton Award.
2007 Camille Dreyfus Teacher-Scholar Award.
2007 NSF CAREER Award.
2005 Packard Foundation Fellowship for Science and Engineering.
2005 Alfred P. Sloan Research Fellowship.
2002 Dreyfus New Faculty Award.
2000-2001 National Science Foundation Mathematical Sciences Postdoctoral Fellow.
1995-1998 National Science Foundation Graduate Fellow.
1995 Newport Chemistry Award.
1995 Princeton Chapter of Sigma Xi.
1995 Summa Cum Laude at Princeton University.
1990 Westinghouse Science Talent Search, semifinalist.
David A. Mazziotti
Associate Professor
Office: 929 E. 57th St., GCIS E 105, Chicago, IL 60637
Phone: (773)834-1762 Fax: (773)702-5863
Email: damazz@uchicago.edu
Web: Mazziotti Website
 
Research Interests:
Advancement in reduced-density-matrix theory isfostering the development of a new paradigm intheoretical chemistry that promises to promoteunprecedented growth in our ability to explorecomputationally a myriad of chemical questions fromstructure to reactivity. The immediate impact of myresearch has been the development of new electronicstructure methods with improved accuracy andefficiency for small-to-medium-sized atoms andmolecules - both ground and excited-state properties.These methods will assist chemists in investigatingexperimental properties such as molecular geometries,bond stretching, bond polarity, electron density,dissociation, and excitation energies with reliable,consistent accuracy. The new methodology is not limitedto electronic structure but rather is also appropriate forother aspects of chemistry including the prediction ofvibrational and rotational molecular properties.
 
While both Hartree-Fock and density functional theorywork within the framework of a single electron, theimportance of the electron pairing in the chemical bond iswell-known to every chemist. In my research the electronpair is elevated to a more prominent role in electronicstructure. The dream of rigorously describing all chemicalproperties through only two electrons has existed for manyyears. It was initially inspired by the observation thatbecause electrons interact only two-at-a-time, theelectronic energy may be expressed exactly as a simple,known functional of the coordinates of two electrons. Thedistribution of the two electrons, however, may notproperly represent a realistic, many-electron system. Thedevelopment of systematic rules for constraining twoelectrons to represent a collection of more-than-twoelectrons is called the N-representability problem (thisname was first proposed by Professor John Coleman). TheN signifies the number of electrons in the collection.
 
In 1994 Professor Carmela Valdemoro achieved anapproximate solution to the problem through a mappingof the Schrödinger equation for an N-electron atom ontoa contracted Schrödinger equation (CSE) for an effectivetwo-electron atom. Through independent efforts in thelate-90s, Professor Nakatsuji at Kyoto University and I atHarvard University verified and extended Valdemoro'sinitial success. My 1998 paper in Physical Review Aintroduces the term reconstruction to describe theapproximation of the four-electron distribution in termsof the two-electron distribution. The paper explores thedelicate relationship between the N-representabilityproblem and reconstruction; effectively, reconstructionprovides an approximate solution to the importantproblem of representing many-electrons by only twoelectrons. My research computes the reconstructionwithin a framework known as cumulant theory.
 
Motivated by the contracted Schrödinger equation, wehave also recently developed variational two-electronmethods with systematic, nontrivial N-representabilityconditions. This second class of two-electron methodsdirectly computes the effective two-electron probabilitydistribution of a many-electron atom or moleculewithout any higher-electron probability distributions.Variational optimization of the ground-energy energy interms of only two effective electrons is treatable by aclass of optimization techniques known as semidefiniteprogramming. The variational two-electron method hasbeen accurately applied to generating potential energysurfaces of molecules including the difficult-to-predictdissociation curve for N2 where wavefunction methodsfail to give physically meaningful results.
 
While two-electron approaches are still in their earlystages, the direct determination of chemical propertiesby mapping any atom or molecule onto an effective twoelectronproblem offers a new level of accuracy andefficiency for electronic structure calculations.
 
Selected References
J. J. Foley IV, A. E. Rothman, and D. A. Mazziotti, J. Chem. Phys. 130, 184112 (2009). Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrodinger equation.
L. Greenman and D. A. Mazziotti, J. Chem. Phys. 130, 184101 (2009). Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices.
E. Kamarchik and D. A. Mazziotti, Phys. Rev. A, 79, 012502 (2009). Coupled nuclear and electronic ground-state motion from variational reduced-density-matrix theory with applications to molecules with floppy or resonant hydrogens.
D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008). Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function.
A. E. DePrince, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. 128, 234103 (2008). Parametric two-electron reduced-density-matrix method applied to computing molecular energies and properties at nonequilibrium geometries.
G. Gidofalvi and 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.
E. Kamarchik and D. A. Mazziotti, Phys. Rev. Lett. 99, 243002 (2007). Global energy minima of molecular clusters computed in polynomial time with semidefinite programming.
D. A. Mazziotti, Phys. Rev. A 76, 052502 (2007). Multireference many-electron correlation energies from two-electron reduced density matrices computed by solving the anti-Hermitian contracted Schrodinger equation.
Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules (Advances in Chemical Physics); D. A. Mazziotti, Ed.; Wiley: New York, 2007; Vol. 134.
D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006). Anti-Hermitian Contracted Schr"dinger Equation: Direct Determination of the Two-Electron Reduced Density Matrices of Many-Electron Molecules".
 
 
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