# Publications

2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 |

2006 |2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1996 | 1995 |

## 2017

R. Chakraborty and D. A. Mazziotti, *J. Chem. Phys. * **146**, 184101 (2017). "Noise-assisted Energy Transfer from the Dilation of the Set of One-electron Reduced Density Matrices"

A. J. S. Valentine, D. V. Talapin, and D. A. Mazziotti, *J. Phys. Chem. A * **121**, 3142–3147 (2017). "Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers"

A. R. McIsaac and D. A. Mazziotti, *Phys. Chem. Chem. Phys. * **19**, 4656-4660 (2017). "Ligand Non-innocence and Strong Correlation in Manganese Superoxide Dismutase Mimics"

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## 2016

D. A. Mazziotti, *Phys. Rev. Lett.* **117**, 153001 (2016). "Enhanced constraints for accurate lower bounds on many-electron quantum energies from variational two-electron reduced density matrix theory"

D. A. Mazziotti, *Phys. Rev. A* **94**, 032516 (2016). "Pure-N-representability conditions of two-fermion reduced density matrices"

C. W. Heaps and D. A. Mazziotti, *J. Chem. Phys.* **145**, 064101 (2016). "Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets"

C. W. Heaps and D. A. Mazziotti, *J. Chem. Phys.* **144**, 164108 (2016). "Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces"

N. C. Rubin and D. A. Mazziotti, *ArXiv.* (2016). "Necessary N-representability constraints from time-reversal symmetry for periodic systems"

R. Chakraborty and D. A. Mazziotti, *Int. J. Quantum Chem. * **116**, 784-790 (2016). "Role of the Generalized Pauli Constraints in the Quantum Chemistry of Excited States" (Invited Article in Special Issue: Excited States in Complex Systems)

A. W. Schlimgen, C. W. Heaps, and D. A. Mazziotti, *J. Phys. Chem. Lett.* **7**, 627-631 (2016). "Entangled Electrons Foil Synthesis of Elusive Low-Valent Vanadium Oxo Complex"

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## 2015

A. E. Raeber and D. A. Mazziotti, *Phys. Rev. A* **92**, 052502 (2015). "Large eigenvalue of the cumulant part of the two-electron reduced density matrix as a measure of off-diagonal long-range order"

E. J. Sturm and D. A. Mazziotti, *Mol. Phys.* **114**, 335 (2015). "Highly accurate excited-state energies from direct computation of the 2-electron reduced density matrix by the anti-Hermitian contracted Schrödinger equation"

A. M. Sand and D. A. Mazziotti, *J. Chem. Phys.* **143**, 134110 (2015). "Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated pi-systems"

E. P. Hoy and D. A. Mazziotti, *J. Chem. Phys.* **143**, 064103 (2015). "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure"

S. Veeraraghavan and D. A. Mazziotti, *Phys. Rev. A* **92**, 022512 (2015). "Semidefinite programming formulation of linear-scaling electronic structure theories"

R. Chakraborty and D. A. Mazziotti, *Int. J. Quantum Chem.* **115**, 1305-1310 (2015). "Structure of the one-electron reduced density matrix from the generalized Pauli exclusion principle"

A. L. McManus, E. P. Hoy, and D. A. Mazziotti, *Phys. Chem. Chem. Phys.* **17**, 12521-12529 (2015). "Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals"

N. C. Rubin and D. A. Mazziotti, *J. Phys. Chem. C* **119**, 14706-14713 (2015). "Strong Electron Correlation in Materials from Pair-Interacting Model Hamiltonians"

K. Head-Marsden and D. A. Mazziotti, *J. Chem. Phys.* **142**, 051102 (2015). "Communication: Satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices"

R. Chakraborty and D. A. Mazziotti, *Phys. Rev. A* **91**, 010101(R) (2015). "Sufficient condition for the openness of a many-electron quantum system from the violation of a generalized Pauli exclusion principle"

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## 2014

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"

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"

A. M. Sand, C. Liu, A. J. 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"

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"

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## 2013

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**, 9746â€“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"

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## 2012

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"

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## 2011

N. Skochdopole and D. A. Mazziotti, *J. Phys. Chem. Lett.* **2**, 2989 (2011). "Functional Subsystems and Quantum Redundancy in Photosynthetic Light Harvesting"

K. Naftchi-Ardebili, N. W. Hau, and D. A. Mazziotti, *Phys. Rev. A* **84**, 052506 (2011). "Rank Restriction for the Variational Calculation of Two-electron Reduced Density Matrices of Many-electron Atoms and Molecules"

J. W. Snyder Jr. and D. A. Mazziotti, *J. Phys. Chem. A* **115**, 14120 (2011). "Conical Intersection of the Ground and First Excited States of Water: Energies and Reduced Density Matrices from the Anti-Hermitian Contracted Schrödinger Equation"

*Solving the Schrödinger Equation: Has Everything Been Tried?* Paul Popelier, Ed.; Imperial College Press: London, 2011. D. A. Mazziotti, Chapter 4, pp. 61-90. "Reduced-Density-Matrix Theory for Many-electron Correlation"
(Hardcover Copy)

C. A. Schwerdtfeger and D. A. Mazziotti, *J. Phys. Chem. A* **115**, 12011 (2011). "Populations of Carbonic Acid Isomers at 210 K from a Fast Two-Electron Reduced-Density Matrix Theory"

J. W. Snyder Jr. and D. A. Mazziotti, *J. Chem. Phys.* **135**, 024107 (2011). "Photoexcited conversion of *gauche*-1,3-butadiene to bicyclobutane via a conical intersection: Energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation"

L. Greenman and D. A. Mazziotti, *J. Chem. Phys.* **134**, 034111 (2011). "Balancing single- and multi-reference correlation in the chemiluminescent reaction of dioxetanone using the anti-Hermitian contracted Schrödinger equation"

K. Pelzer, L. Greenman, G. Gidofalvi, and D. A. Mazziotti, *J. Phys. Chem. A* **114**, 583-588 (2011). "Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size"

C. A. Schwerdtfeger, A. Eugene DePrince III, and D. A. Mazziotti, *J. Chem. Phys.* **134**, 174102 (2011). "Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater"

D. A. Mazziotti, *Phys. Rev. Lett.* **106**, 083001 (2011). "Large-scale semidefinite programming for many-electron quantum mechanics"

S. Pabst, L. Greenman, P. J. Ho, D. A. Mazziotti, and R. Santra, *Phys. Rev. Lett.* **106**, 053003 (2011). "Decoherence in attosecond photoionization"

J. J. Foley IV, A. E. Rothman, and D. A. Mazziotti, *J. Chem. Phys.* **134**, 034111 (2011). "Strongly correlated mechanisms of a photoexcited radical reaction from the anti-Hermitian contracted Schrödinger equation"

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## 2010

L. Greenman and D. A. Mazziotti, *J. Chem. Phys.* **133**, 164110 (2010). "Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence"

J. J. Foley IV and D. A. Mazziotti, *Mol. Phys.* **108**, 543 (2010). "Efficient geometry optimization by Hellmannâ€“Feynman forces with the anti-Hermitian contracted Schrödinger equation"

A. E. DePrince III and D. A. Mazziotti, *arXiv* 1009.0047 "On the relationship between parametric two-electron reduced-density-matrix methods and the coupled electron pair approximation"

L. Greenman, P. J. Ho, S. Pabst, E. Kamarchik, D. A. Mazziotti, and R. Santra *Phys. Rev. A* **82**, 023406 (2010). "Implementation of the time-dependent configuration interaction singles method for atomic strong-field processes"

A. E. DePrince III and D. A. Mazziotti, *J. Chem. Phys.* **133**, 034112 (2010). "Isomerization of nitrosomethane to formaldoxime: Energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix method"

A. Sinitskiy, L. Greenman, and D. A. Mazziotti, *J. Chem. Phys.* **133**, 014104 (2010). "Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method"

D. A. Mazziotti, *Phys. Rev. A* **81**, 062515 (2010). "Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications"

J. W. Snyder, A. E. Rothman, J. J. Foley, and D. A. Mazziotti, *J. Chem. Phys.* **132**, 154109 (2010). "Conical intersections in triplet excited states of methylene from the anti-Hermitian contracted Schrödinger equation"

A. E. Rothman and D. A. Mazziotti, *J. Chem. Phys.* **132**, 104112 (2010). "Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation"

A. E. DePrince III and D. A. Mazziotti, *J. Chem. Phys.* **132**, 034110 (2010). "Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method"

L. Greenman and D. A. Mazziotti, *J. Phys. Chem. A* **114**, 583-588 (2010). "Energy barriers of vinylidene carbene reactions from the anti-Hermitian contracted Schrödinger equation"

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## 2009

A. E. Rothman, J. J. Foley, and D. A. Mazziotti, *Phys. Rev. A* **80**, 052508 (2009). "Open-shell energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation: A spin-coupled approach"

G. Gidofalvi and 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"

C. A. Schwerdtfeger and D. A. Mazziotti, *J. Chem. Phys.* **130**, 224102 (2009). "Convex-set description of quantum phase transitions in the transverse Ising model using reduced-density-matrix theory"

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 Schrödinger 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"

A. E. DePrince III and D. A. Mazziotti, *J. Chem. Phys.* **130**, 164109 (2009). "Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix method"

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"

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## 2008

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"

D. A. Mazziotti, *J. Phys. Chem. A* **112**, 13684 (2008). "Energy barriers in the conversion of bicyclobutane to gauche-1,3-Butadiene from the anti-Hermitian contracted Schrödinger equation"

A. E. DePrince III and D. A. Mazziotti, *J. Phys. Chem. B* **112**, 16158 (2008). "Molecular geometries and harmonic frequencies from the parametric two-electron reduced density matrix method with application to the HCN-HNC isomerization"

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"

A. E. Rothman and D. A. Mazziotti, *Phys. Rev. A* **78**, 032510 (2008). "Variational reduced-density-matrix theory applied to the electronic structure of few-electron quantum dots"

A. E. DePrince III, 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"

L. Greenman and D. A. Mazziotti, *J. Chem. Phys.* **128**, 114109 (2008). "Electronic excited-state energies from a linear response theory based on the ground-state two-electron reduced density matrix"

A. E. Rothman and D. A. Mazziotti, *Phys. Rev. A* **77**, 012507 (2008). "Geminal-based statistics for the energies of many-electron molecular systems"

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## 2007

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

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, *J. Phys. Chem. A* **111**, 12635 (2007). "Determining the energy gap between the cis and trans isomers of HO3- using geometry optimization within the anti-Hermitian contracted Schrödinger and coupled cluster methods"

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 Schrödinger equation"

A. E. DePrince III and D. A. Mazziotti, *Phys. Rev. A* **76**, 042501 (2007). "Parametric approach to variational two-electron reduced-density-matrix theory"

T. Juhasz, N. Shenvi, and D. A. Mazziotti, *Chem. Phys. Lett.* **445**, 79 (2007). "Recursively generated linear constraints for variational two-particle reduced-density-matrix theory"

A. E. DePrince III and D. A. Mazziotti, *J. Chem. Phys.* **127**, 104104 (2007). "Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrödinger equation"

K. B. Shakman and D. A. Mazziotti, *J. Phys. Chem. A* **111**, 7223 (2007). "Assessing the efficacy of nonsteroidal anti-inflammatory drugs through the quantum computation of molecular ionization energies"

D. A. Mazziotti, *Math. Model. and Num. Anal.* **41**, 249 (2007). "First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules"

D. A. Mazziotti, *J. Chem. Phys.* **126**, 184101 (2007). "Two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation: Enhanced energies and properties with larger basis sets"

*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, p. 21. "Variational Two-Electron Reduced-Density-Matrix Theory" D. A. Mazziotti, p. 165. "Contracted Schrödinger Equation" D. A. Mazziotti, p. 331. "Anti-Hermitian Formulation of the Contracted Schrödinger Theory"
(Hardcover Copy)

D. A. Mazziotti, *Phys. Rev. A* **75**, 022505 (2007). "Anti-Hermitian part of the contracted Schrödinger equation for the direct calculation of two-electron reduced density matrices"

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

E. Kamarchik and D. A. Mazziotti, *Phys. Rev. A* **75**, 013203 (2007). "Variational reduced-density-matrix method for ground-state nuclear motion"

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## 2006

T. Juhász and D. A. Mazziotti, *J. Chem. Phys.* **125**, 174105 (2006). "The cumulant two-particle reduced density matrix as a measure of electron correlation and entanglement"

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"

D. A. Mazziotti, *Phys. Rev. Lett.* **97**, 143002 (2006) . "Anti-Hermitian Contracted Schrödinger Equation: Direct Determination of the Two-Electron Reduced Density Matrices of Many-Electron Molecules"

D. A. Mazziotti, *Phys. Rev. A* **74**, 032501 (2006). "Variational reduced-density-matrix method using three-particle N-representability conditions with application to many-electron molecules"

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

J. R. Hammond and D. A. Mazziotti, *Phys. Rev. A* **73**, 062505 (2006) "Variational reduced-density-matrix calculation of the one-dimensional Hubbard model"

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 and 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"

D. A. Mazziotti, *Acc. Chem. Res.* **39**; 207-215 (2006). "Quantum Chemistry without Wave Functions: Two-Electron Reduced Density Matrices"

J. R. Hammond and D. A. Mazziotti, *Phys. Rev. A* **73**, 012509 (2006). "Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry"

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## 2005

J. D. Farnum and D. A. Mazziotti, *Chem. Phys. Lett.* **416**, 142 (2005). "Trigonometric mapping for the electric field strength in molecular optimal control theory"

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

D. A. Mazziotti, *Phys. Rev. A* **72**, 032510 (2005). "Variational two-electron reduced density matrix theory for many-electron atoms and molecules:
Implementation of the spin- and symmetry-adapted T2 condition through first-order semidefinite programming"

J. R. Hammond and D. A. Mazziotti, *Phys. Rev. A* **71**, 062503 (2005). "Variational two-electron reduced-density-matrix theory: Partial 3-positivity conditions for N-representability"

G. Gidofalvi and 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"

T. Juhász and D. A. Mazziotti, *J. Chem. Phys.* **122**, 124101 (2005). "Improved perturbative treatment of electronic energies from a minimal-norm approach to many-body perturbation theory"

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

D. K. Jordan and D. A. Mazziotti, *J. Chem. Phys.* **122**, 084114 (2005). "Comparison of two genres for linear scaling in density functional theory: Purification and density matrix minimization methods"

B. A. Rohrman and D. A. Mazziotti, *J. Phys. Chem. B* **109**, 13392-13396 (2005). "Quantum Chemical Design of Hydroxyurea Derivatives for the Treatment of Sickle-Cell Anemia"

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## 2004

D. A. Mazziotti, *J. Chem. Phys.* **121**, 10957 (2004). "First-order semidefinite programming for the direct determination of two-electron reduced density matrices with application to many-electron atoms and molecules"

D. A. Mazziotti, *Phys. Rev. Lett.* **93**, 213001 (2004). "Realization of Quantum Chemistry without Wave Functions through First-Order Semidefinite Programming"

J. D. Farnum and D. A. Mazziotti, *Chem. Phys. Lett.* **400**, 90 (2004). "Extraction of ionization energies from the ground-state two-particle reduced density matrix"

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

G. Gidofalvi and David 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"

D. A. Mazziotti, *Phys. Rev. A* **69**, 012507 (2004). "Exactness of wave functions from two-body exponential transformations in many-body quantum theory"

T. Juhász and D. A. Mazziotti, *J. Chem. Phys.* **121**, 1201 (2004). "Perturbation theory corrections to the two-particle reduced density matrix variational method"

D. K. Jordan and D. A. Mazziotti, *J. Chem. Phys.* **120**, 574 (2004). "Spectral differences in real-space electronic structure calculations"

J. D. Farnum and D. A. Mazziotti, *J. Chem. Phys.* **120**, 5962 (2004). "Spectral difference Lanczos method for efficient time propagation in quantum control theory"

M. D. Benayoun, A. Lu and D. A. Mazziotti, *Chem. Phys. Lett.* **387**, 485 (2004). "Invariance of the cumulant expansion under 1-particle unitary transformations in reduced density matrix theory"

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## 2003

D. A. Mazziotti, *Phys. Rev. A* **68**, 052501 (2003). "Extraction of electronic excited states from the ground-state two-particle reduced density matrix"

D. A. Mazziotti, *Phys. Rev. E* **68**, 066701 (2003). "Towards idempotent reduced density matrices via particle-hole duality: McWeeny's purification and beyond"

F. Yip, D. A. Mazziotti and H. Rabitz, *J. Phys. Chem. A* **107**, 7264 (2003). "A Local-Time Algorithm for Achieving Quantum Control"

F. Yip, D. Mazziotti and H. Rabitz, *J. Chem. Phys.* **118**, 8168 (2003). "A propagation toolkit to design quantum controls"

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## 2002

D. A. Mazziotti, *Phys. Rev. A* **66**, 062503 (2002). "Solution of the 1,3-contracted Schrödinger equation through positivity conditions on the two-particle reduced density matrix"

D. A. Mazziotti, *J. Chem. Phys.* **116**, 1239 (2002). "Variational method for solving the contracted Schrödinger equation through a projection of the N-particle power method onto the two-particle space"

D. A. Mazziotti, *Phys. Rev. E* **65**, 026704 (2002). "Purification of correlated reduced density matrices"

D. A. Mazziotti, *J. Chem. Phys.* **117**, 2455 (2002). "Spectral difference methods for solving the differential equations of chemical physics"

D. A. Mazziotti, *Phys. Rev. A* **65**, 062511 (2002). "Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix"

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## 2001

D. A. Mazziotti and R. M. Erdahl, *Phys. Rev. A* **63**, 042113 (2001)."Uncertainty relations and reduced density matrices: Mapping many-body quantum mechanics onto four particles"

D. A. Mazziotti, *Chem. Phys. Lett.* **338**, 323 (2001). "Energy functional of the one-particle reduced density matrix: a geminal approach"

D. A. Mazziotti, *J. Chem. Phys.* **115**, 8305 (2001). "Linear scaling and the 1,2-contracted Schrödinger equation"

D. A. Mazziotti, *J. Chem. Phys.* **115**, 6794 (2001). "Comment on 'High order finite difference algorithms for solving the Schrödinger equation in molecular dynamics' [J. Chem. Phys. 111, 10827 (1999)]"

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## 2000

D. A. Mazziotti, in *Many-electron Densities and Reduced Density Matrices*, edited by J. Cioslowski (Kluwer, Boston, 2000)."Cumulants and the Contracted Schrödinger Equation"
(Hardcover Copy)

D. A. Mazziotti, *J. Chem. Phys.* **112**, 10125-10130 (2000). "Geminal functional theory: A synthesis of density and density matrix methods"

D. A. Mazziotti and D. R. Herschbach, *Phys. Rev. A* **62**, 043603 (2000). "Boson correlation energies and density matrices from reduced Hamiltonian interpolation"

D. A. Mazziotti, *Chem. Phys. Lett.* **326**, 212 (2000). "Complete reconstruction of reduced density matrices"

D. A. Mazziotti and H. A. Rabitz, *J. Phys. Chem. A* **104**, 9770 (2000). "Determining Quantum Molecular Potentials from Spectroscopic Energy Levels Using Parametric Equations of Motion"

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## 1999

D. A. Mazziotti, *Chem. Phys. Lett.* **299**, 473 (1999). "Spectral difference methods for solving differential equations"

D. A. Mazziotti and D. R. Herschbach, *Phys. Rev. Lett.* **83**, 5185-5189 (1999). "Boson Correlation Energies from Reduced Hamiltonian Interpolation"

D. A. Mazziotti, *Phys. Rev. A* **60**, 4396â€“4408 (1999). "Comparison of contracted Schrödinger and coupled-cluster theories"

D. A. Mazziotti, *Phys. Rev. A* **60**, 3618â€“3626 (1999). "Pursuit of N-representability for the contracted Schrödinger equation through density-matrix reconstruction"

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## 1998

D. A. Mazziotti, *Int. J. of Quant. Chem.* **70**, 557 (1998). "3,5-contracted Schrödinger equation: Determining quantum energies and reduced density matrices without wave functions"

D. A. Mazziotti, *Phys. Rev. A* **57**, 4219â€“4234 (1998). "Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wave functions"

D. A. Mazziotti, *Chem. Phys. Lett.* **289**, 419 (1998)."Approximate solution for electron correlation through the use of Schwinger probes"

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## 1996

H. A. Rabitz and D. A. Mazziotti, *Mol. Phys.* **89**, 171 (1996). "Determining quantum bound-state eigenvalues and eigenvectors as functions of parameters in the Hamiltonian: an efficient evolutionary approach"

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## 1995

D. A. Mazziotti, M. K. Mishra and H. A. Rabitz, *J. Phys. Chem.* **99**, 112 (1995). "Energy Eigenvalues and Eigenvectors for Bound Quantum Systems Using Parametric Equations of Motion"

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