 |
| 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 |
|
|
| |
| 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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Physical Chemistry 