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2007 |
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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"
PRA
Link (Proxy)
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"
PRA
Link (Proxy)
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 Schrodinger and coupled cluster methods"
JPC
Link (Proxy)
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"
PRA
Link (Proxy)
A. E. DePrince and D. A. Mazziotti,
Phys. Rev. A 76, 042501 (2007).
"Parametric approach to variational two-electron reduced-density-matrix theory"
PRA
Link (Proxy)
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"
CPL
Link (Proxy)
A. E. DePrince and D. A. Mazziotti,
J. Chem. Phys. 127, 104104 (2007).
"Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian
contracted Schrodinger equation"
JCP
Link (Proxy)
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"
JPC
Link (Proxy)
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"
Link (Proxy)
D.
A. Mazziotti, J. Chem. Phys. 126, 184101 (2007).
"Two-electron reduced density matrices from the anti-Hermitian contracted Schr"dinger equation: Enhanced energies and properties with larger basis sets"
JCP
Link (Proxy)
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 Schr"dinger Equation"
D. A. Mazziotti, p. 331.
"Anti-Hermitian Formulation of the Contracted Schr"dinger Theory"
Wiley
Amazon
D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007).
"Anti-Hermitian part of the contracted Schr"dinger equation for the direct calculation of two-electron reduced density matrices"
PRA
Link (Proxy)
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"
JCP
Link (Proxy)
E. Kamarchik and D. A. Mazziotti,
Phys. Rev. A 75, 013203 (2007).
"Variational reduced-density-matrix method for ground-state nuclear
motion"
PRA
Link (Proxy) |
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2006
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T. Juh˙sz 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"
JCP
Link (Proxy)
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"
JCP
Link (Proxy)
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"
PRL
Link (Proxy)
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"
PRA
Link (Proxy)
G. Gidofalvi and D.
A. Mazziotti, Phys. Rev. A 74, 012501
(2006).
“Computation of quantum phase transitions by reduced-density-matrix mechanics"
PRA
Link (Proxy)
J. R. Hammond and D.
A. Mazziotti, Phys. Rev. A 73, 062505 (2006)
"Variational reduced-density-matrix calculation of the
one-dimensional Hubbard model"
PRA
Link (Proxy)
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"
JCP
LINK (Proxy)
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”
JPC
LINK (Proxy)
D.
A. Mazziotti, Acc. Chem. Res. 39; 207-215 (2006).
“Quantum Chemistry without Wave Functions: Two-Electron
Reduced Density Matrices”
ACR LINK
(Proxy)
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”
PRA
Link (Proxy)
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2005
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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”
CPL
LINK (Proxy)
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”
PRA
LINK (Proxy)
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”
PRA
LINK (Proxy)
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”
PRA
LINK (Proxy)
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”
JCP
LINK (Proxy)
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”
JCP
LINK (Proxy)
G. Gidofalvi and D. A.
Mazziotti, J. Chem. Phys. 122, 094107
(2005).
“Application of variational
reduced-density-matrix theory to organic molecules”
JCP
LINK (Proxy)
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”
JCP
LINK (Proxy)
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”
JPCA
LINK (Proxy)
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2004
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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”
JCP
LINK (Proxy)
D. A. Mazziotti, Phys.
Rev. Lett. 93, 213001 (2004).
“Realization of
Quantum Chemistry without Wave Functions through First-Order
Semidefinite Programming”
PRL
LINK (Proxy)
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”
CPL
LINK (Proxy)
G. Gidofalvi and D. A.
Mazziotti, Chem. Phys. Lett. 398, 434
(2004).
“Variational reduced-density-matrix theory:
strength of Hamiltonian-dependent positivity conditions”
CPL
LINK (Proxy)
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”
PRA
LINK (Proxy)
D. A. Mazziotti, Phys.
Rev. A 69, 012507 (2004).
“Exactness of wave
functions from two-body exponential transformations in many-body
quantum theory”
PRA
LINK (Proxy)
T. Juhász and
D. A. Mazziotti, J. Chem. Phys. 121, 1201
(2004).
“Perturbation theory corrections to
the two-particle reduced density matrix variational method”
JCP
LINK (Proxy)
D. K. Jordan and D. A.
Mazziotti, J. Chem. Phys. 120, 574 (2004).
“Spectral
differences in real-space electronic structure
calculations”
JCP
LINK (Proxy)
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”
JCP
LINK (Proxy)
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”
CPL
LINK (Proxy)
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2003
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D. A. Mazziotti, Phys.
Rev. A 68, 052501 (2003).
“Extraction of
electronic excited states from the ground-state two-particle
reduced density matrix”
PRA
LINK (Proxy)
D. A. Mazziotti, Phys.
Rev. E 68, 066701 (2003).
“Towards idempotent
reduced density matrices via particle-hole duality: McWeeny's
purification and beyond”
PRE
LINK (Proxy)
F. Yip, D. Mazziotti
and H. Rabitz, J. Phys. Chem. A 107, 7264 (2003).
“A
Local-Time Algorithm for Achieving Quantum Control”
JPCA
LINK (Proxy)
F. Yip, D. Mazziotti
and H. Rabitz, J. Chem. Phys. 118, 8168 (2003).
“A
propagation toolkit to design quantum controls”
JCP
LINK (Proxy)
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2002
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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”
PRA
LINK (Proxy)
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”
JCP
LINK (Proxy)
D. A. Mazziotti, Phys.
Rev. E 65, 026704 (2002).
“Purification of
correlated reduced density matrices”
PRE
LINK (Proxy)
D. A. Mazziotti, J.
Chem. Phys. 117, 2455 (2002).
“Spectral
difference methods for solving the differential
equations of chemical physics”
JCP
LINK (Proxy)
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”
PRA
LINK (Proxy)
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2001
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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”
PROLA
LINK (Proxy)
D. A. Mazziotti, Chem.
Phys. Lett. 338, 323 (2001).
“Energy
functional of the one-particle reduced density matrix: a geminal
approach”
CPL
LINK (Proxy)
D. A. Mazziotti, J.
Chem. Phys. 115, 8305 (2001).
“Linear scaling
and the 1,2-contracted Schrödinger equation”
JCP
LINK (Proxy)
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)]”
JCP
LINK (Proxy)
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2000
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D. A. Mazziotti, in
Many-electron Densities and Reduced Density Matrices,
edited by J. Cioslowski (Kluwer, Boston, 2000).
“Cumulants
and the Contracted Schrödinger Equation”
SPRINGER
LINK
AMAZON.COM
LINK
D. A. Mazziotti, J.
Chem. Phys. 112, 10125-10130 (2000).
“Geminal
functional theory: A synthesis of density and density
matrix methods”
JCP
LINK (Proxy)
D. A. Mazziotti and D.
R. Herschbach, Phys. Rev. A 62, 043603
(2000).
“Boson correlation energies and density matrices
from reduced Hamiltonian interpolation”
PROLA
LINK (Proxy)
D. A. Mazziotti, Chem.
Phys. Lett. 326, 212 (2000).
“Complete
reconstruction of reduced density matrices”
CPL
LINK (Proxy)
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”
JPCA
LINK (Proxy)
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1999
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D. A. Mazziotti, Chem.
Phys. Lett. 299, 473 (1999).
Spectral difference
methods for solving differential equations
CPL
LINK (Proxy)
D. A. Mazziotti and D.
R. Herschbach, Phys. Rev. Lett. 83, 5185-5189
(1999).
“Boson Correlation Energies from Reduced
Hamiltonian Interpolation”
PROLA
LINK (Proxy)
D. A. Mazziotti, Phys.
Rev. A 60, 4396–4408 (1999).
“Comparison
of contracted Schrödinger and coupled-cluster theories”
PROLA
LINK (Proxy)
D. A. Mazziotti, Phys.
Rev. A 60, 3618–3626 (1999).
“Pursuit of
N-representability for the contracted Schrödinger
equation through density-matrix reconstruction”
PROLA
LINK (Proxy)
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1998
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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”
IJQC
LINK (Proxy)
D. A. Mazziotti, Phys.
Rev. A 57, 4219–4234 (1998).
“Contracted
Schrödinger equation: Determining quantum energies and
two-particle density matrices without wave functions”
PROLA
LINK (Proxy)
D. A. Mazziotti, Chem.
Phys. Lett. 289, 419 (1998).
“Approximate
solution for electron correlation through the use of Schwinger
probes”
CPL
LINK (Proxy)
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1995
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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”
JPC
LINK (Proxy)
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