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Linear Scaling
Publications
Gustavo
E. Scuseria
113.
A quantitative study of the scaling properties of the Hartree-Fock
method, D. L. Strout and G. E. Scuseria, J. Chem. Phys. 102,
8448 (1995).
116.
Achieving linear scaling for the electronic quantum Coulomb problem,
M. C. Strain, G. E. Scuseria and M. J. Frisch,Science 271,
51-53 (1996).
117.
Analytic Energy Gradients for the Gaussian Very Fast Multipole Method
(GvFMM), J. C. Burant, M. C. Strain, G. E. Scuseria and M. J. Frisch,
Chem. Phys. Lett 248, 43-49 (1996).
122.
Achieving Linear Scaling in Exchange-Correlation Density Functional
Quadratures, R. E. Stratmann, G. E. Scuseria and M. J. Frisch, Chem.
Phys. Lett. 257, 213-223 (1996).
125.
Kohn-Sham Analytic Energy Second Derivatives with the Gaussian Very
Fast Multipole Method (GvFMM), J. C. Burant, M. C. Strain, G. E.
Scuseria, and M. J. Frisch, Chem. Phys. Lett. 258, 45-52
(1996).
127.
An O(N) Tight-Binding Study of Carbon Clusters up to C8640:
The Geometrical Shape of the Giant Icosahedral Fullerenes, C. H. Xu
and G. E. Scuseria, Chem. Phys. Lett. 262, 219-226 (1996).
128.
A Linear Scaling Method for Hartree-Fock Exchange Calculations of
Large Molecules, J. C. Burant, G. E. Scuseria, and M. J. Frisch, J.
Chem. Phys. 105, 8969-8972 (1996).
130.
Linear Scaling Conjugate Gradient Density Matrix Search for First
Principles Electronic Structure Calculations, J. M. Millam and G. E.
Scuseria, J. Chem. Phys. 106, 5569-5577 (1997).
133.
Semiempirical Methods with Conjugate Gradient Density Matrix Search
to Replace Diagonalization for Molecular Systems Containing Thousands
of Atoms, A. D. Daniels, J. M. Millam, and G. E. Scuseria, J. Chem.
Phys. 107, 425-431 (1997).
138.
A Fast Multipole Method for Periodic Systems with Arbitrary Unit Cell
Geometries, K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. 283,
61-68 (1998).
141.
A Fast Multipole Algorithm for the Efficient Treatment of the Coulomb
Problem in Electronic Structure Calculations of Periodic Systems with
Gaussian Orbitals, K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett.
289, 611-616 (1998).
145.
Comparison of Conjugate Gradient Density Matrix Search and Chebyshev
Expansion Methods for Avoiding Diagonalization in Large-Scale
Electronic Structure Calculations, K. R. Bates, A. D. Daniels and G.
E. Scuseria, J. Chem. Phys. 109, 3308-3312 (1998).
149.
What is the Best Alternative to the Hamiltonian Diagonalization in
Large Scale Semiempirical Calculations?, A. D. Daniels and G. E.
Scuseria, J. Chem. Phys. 110, 1321-1328 (1999).
150.
Linear Scaling MP2 Theory in the Atomic Orbital Basis for Large
Molecules, P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110,
3660-3671 (1999).
153.
Linear Scaling Density Functional Calculations with Gaussian
Orbitals, G. E. Scuseria, J. Phys. Chem. A 103, 4782-4790
(1999).
156.
Range Definitions for Gaussian Type Charge Distributions in Fast
Multipole Methods, K. N. Kudin and G. E. Scuseria, J. Chem. Phys.
111, 2351-2356 (1999).
160.
Linear Scaling Perturbation and Coupled Cluster Theories in the
Atomic Orbital Basis, G. E. Scuseria and P. Y. Ayala, J. Chem. Phys.
111, 8330-8343 (1999).
165.
Analytic Stress Tensor with the Periodic Fast Multipole Method, K. N.
Kudin and G. E. Scuseria, Phys. Rev. B 61, 5141-5146 (2000).
166.
Geometry Optimization of Kringle 1 of Plasminogen Using the PM3
Semiempirical Method, A. D. Daniels, G. E. Scuseria, O. Farkas, and
B. H. Schlegel, Int. J. Quantum Chem. 77, 82-89 (2000).
169.
Converging difficult SCF cases with conjugate gradient density matrix
search, A. D. Daniels and G. E. Scuseria, Phys. Chem. Chem. Phys. 2,
2173-2176 (2000).
170.
Linear Scaling Density Functional Theory with Gaussian Orbitals and
Periodic Boundary Conditions: Efficient Evaluation of Energy and
Forces via the Fast Multipole Method, K. N. Kudin and G. E. Scuseria,
Phys. Rev. B 61, 16440-16453 (2000).
171.
Atom-Pair Partitioning of the Correlation Energy, P. Y. Ayala and G.
E. Scuseria, Chem. Phys. Lett. 322, 213-218 (2000).
174.
Linear Scaling Density Matrix Search Based on Sign Matrices,
K. Nemeth and G. E. Scuseria, J. Chem. Phys. 113, 6035-6041
(2000).
177.
Electron correlation in large molecular systems using the atomic
orbital formalism. The case of intermolecular interaction in
crystalline urea as an example, P. Y. Ayala and G. E. Scuseria, J.
Comp. Chem. 21, 1524-1531 (2000).
186.
Ab initio molecular dynamics: Propagating the density matrix with
Gaussian orbitals, H. B. Schlegel, J. M. Millam, S.S. Iyengar, G. A.
Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys.
114, 9758-9763 (2001).
189.
Atomic Orbital Laplace transformed second-order Moller-Plesset theory
for periodic systems, P. Y. Ayala, K. N. Kudin, and G. E. Scuseria,
J. Chem. Phys. 115, 9698-9707 (2001).
200.
Purification of the first-order density matrix using steepest descent
and Newton-Rapson methods, R. Pino and G. E. Scuseria, Chem. Phys.
Lett. 360, 117-122 (2002).
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