个人简介

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, 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.

研究领域

Physical Chemistry/Theoretical

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 functional 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). The N 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 A introduces 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 molecule without 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.

近期论文

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C. C. Forgy and D. A. Mazziotti, J. Chem. Phys. 141, 224111 (2014). "Relations between environmental noise and electronic coupling for optimal exciton transfer in one- and two-dimensional homogeneous and inhomogeneous quantum systems" A. M. Sand, C. Liu, A. J. S. Valentine, and D. A. Mazziotti, J. Phys. Chem. A 118, 6085-6091 (2014). "Modulating the electronic structure of chromophores by chemical substituents for efficient energy transfer: Application to fluorone" L. W. Bertels and D. A. Mazziotti, J. Chem. Phys. 141, 044305 (2014). "Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization" N. C. Rubin and D. A. Mazziotti, Theor. Chem. Acc. 133, 1492 (2014). "Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method" R. Chakraborty and D. A. Mazziotti, Phys. Rev. A 89, 042505 (2014). "Generalized Pauli conditions on the spectra of one-electron reduced density matrices of atoms and molecules" S. Veeraraghavan and D. A. Mazziotti, J. Chem. Phys. 140, 124106 (2014). "Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems" N. Skochdopole and D. A. Mazziotti, Adv. Chem. Phys. 154, 2989 (2014). "Functional subsystems and strong correlation in photosynthetic light harvesting" S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502 (2014). "Global solutions of Hartree-Fock theory and their consequences for strongly correlated quantum systems" G. Gidofalvi and D. A. Mazziotti, J. Phys. Chem. A 118, 495-502 (2014). "Molecule-optimized basis sets and Hamiltonians for accelerated electronic structure calculations of atoms and molecules" J. T. Skolnik and D. A. Mazziotti, Phys. Rev. A 88, 032517 (2013). "Cumulant reduced density matrices as measures of statistical dependence and entanglement between electronic quantum domains with application to photosynthetic light harvesting" J. J. Foley IV and D. A. Mazziotti, J.Phys. Chem. A 117, 6712 (2013). "Cage versus prism: electronic energies of the water hexamer" N. Shenvi, H. van Aggelen, Y. Yang, W. Yang, C. Schwerdtfeger, and D. A. Mazziotti, J. Chem. Phys. 139, 054110 (2013). "The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling" E. P. Hoy, N. Shenvi, and D. A. Mazziotti, J. Chem. Phys. 139, 034105 (2013). "Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations" A. M. Sand and D. A. Mazziotti, J. Chem. Phys. 138, 244102 (2013). "Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method" A. J. Valentine and D. A. Mazziotti, J. Phys. Chem. A 117, 9746–9752 (2013). "Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers" E. P. Hoy, C. A. Schwerdtfeger, and D. A. Mazziotti, J. Phys. Chem. A 117, 1817-1825 (2013). "Relative Energies and Geometries of the cis- and trans-HO3 Radicals from the Parametric 2-Electron Density Matrix Method" A. M. Sand and D. A. Mazziotti, Comp. Theor. Chem. 1003, 44-49 (2013). "Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4" Christine A. Schwerdtfeger and D. A. Mazziotti, J. Chem. Phys. 137, 244103 (2012). "Low-rank spectral expansions of two electron excitations for the acceleration of quantum chemistry calculations" D. Roca-Sanjuan, M. Lundberg, D. A. Mazziotti, and R. Lindh, J. Comp. Chem. 33, 2124-2126 (2012). Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase" D. A. Mazziotti, J. Chem. Phys. 137, 074117 (2012). "Effect of strong electron correlation on the efficiency of photosynthetic light harvesting" C. A. Schwerdtfeger and D. A. Mazziotti, J. Chem. Phys. 137, 034107 (2012). "Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method" J. J. Foley IV and D. A. Mazziotti, Phys. Rev. A 86, 012512 (2012). "Measurement-driven reconstruction of many-particle quantum processes by semidefinite programming with application to photosynthetic light harvesting" D. A. Mazziotti, Phys. Rev. Lett. 108, 263002 (2012). "Structure of Fermionic Density Matrices: Complete N-Representability Conditions" D. A. Mazziotti, Phys. Rev. A 85, 023411 (2012). "Significant conditions for the two-electron reduced density matrix from the constructive solution of N representability" S. Pabst, L. Greenman, D. A. Mazziotti, and R. Santra, Phys. Rev. A 85, 062507 (2012). "Impact of multichannel and multipole effects on the Cooper minimum in the high-order-harmonic spectrum of argon" A. Sand, C. A. Schwerdtfeger, and D. A. Mazziotti, J. Chem. Phys. 136, 034112 (2012). "Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene" E. P. Hoy, C. A. Schwerdtfeger, and D. A. Mazziotti, Mol. Phys. 110, 765 (2012). "Isoelectronic analogue of oxywater: a parametric two-electron reduced-density-matrix study of ammonia oxide" J. W. Snyder Jr. and D. A. Mazziotti, Phys. Chem. Chem. Phys. 14, 1660 (2012). "Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theory" D. A. Mazziotti, Chem. Rev. 112, 244 (2012). "Two-electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics"