 |
| 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 is fostering the development of a new
paradigm in theoretical chemistry that promises to promote unprecedented
growth in our ability to explore computationally a myriad of chemical
questions from structure to reactivity. The immediate impact of
my research has been the development of new electronic structure methods
with improved accuracy and efficiency for small-to-medium-sized atoms
and molecules - both ground and excited-state properties. These methods
will assist chemists in investigating experimental properties such as
molecular geometries,bond stretching, bond polarity, electron
density, dissociation, and excitation energies with reliable,consistent
accuracy. The new methodology is not limited to electronic structure but
rather is also appropriate for other aspects of chemistry including the
prediction of vibrational and rotational molecular properties. |
| |
| While
both Hartree-Fock and density functional theory work within the
framework of a single electron, the importance of the electron pairing
in the chemical bond is well known to every chemist. In my research the
electron pair is elevated to a more prominent role in
electronic structure. The dream of rigorously
describing all chemical properties through only two electrons
has existed for many years. It was initially inspired by the observation
that because electrons interact only two at a time, the electronic energy
may be expressed exactly as a simple,known
function of the coordinates of two electrons. The distribution of the
two electrons, however, may not properly represent a realistic,
many-electron system. The development of systematic rules for
constraining two electrons to represent a collection of
more than two electrons is called the N-representability
problem. This name was first proposed by Professor John Coleman. TheN
signifies the number of electrons in the collection. |
| |
| In 1994
Professor Carmela Valdemoro achieved an approximate solution to the
problem through a mapping of the Schrödinger equation for an N-electron
atom onto a contracted Schrödinger equation (CSE) for an
effective two-electron atom. Through independent efforts in the late 90s,
Professor Nakatsuji at Kyoto University and I at Harvard University
verified and extended Valdemoro's initial success. My 1998 paper in Physical
Review Aintroduces the term reconstruction
to describe the approximation of the four-electron distribution in
terms of the two-electron distribution. The paper explores the delicate
relationship between the N-representability problem
and reconstruction; effectively, reconstruction provides an approximate
solution to the important problem of representing many-electrons by only
two electrons. My research computes the reconstruction within a framework
known as cumulant theory. |
| |
| Motivated
by the contracted Schrödinger equation, we have also recently
developed variational two-electron methods with systematic, nontrivial N-representability conditions.
This second class of two-electron methods directly computes the
effective two-electron probability distribution of a many-electron atom
or moleculewithout any higher-electron probability
distributions. Variational optimization of the ground-energy energy
in terms of only two effective electrons is treatable by a class of
optimization techniques known as semidefinite programming. The
variational two-electron method has been accurately applied to
generating potential energy surfaces of molecules including the
difficult-to-predict dissociation curve for N2
where wavefunction methods fail to give physically meaningful results. |
| |
| While
two-electron approaches are still in their early stages, the direct
determination of chemical properties by mapping any atom or molecule
onto an effective two-electron problem offers a new level of accuracy
and efficiency 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 