JCP Spotlight Collection

 Frontiers in Electronic Structure Theory
C. David Sherrill
Georgia Institute of Technology

Right-click to download MP3 file.

Abstract  Current and emerging research areas in electronic structure theory promise to greatly extend the scope and quality of quantum chemical computations. Two particularly challenging problems are the accurate description of electronic near-degeneracies (as occur in bond-breaking reactions, firstrow transition elements, etc.) and the description of long-range dispersion interactions in density functional theory. Additionally, even with the emergence of reduced-scaling electronic structure methods and basis set extrapolation techniques, quantum chemical computations remain very time consuming for large molecules or large basis sets. A variety of techniques, including density fitting and explicit correlation methods, are making rapid progress toward solving these challenges. J. Chem. Phys. 132, 110902 (2010)

Related Event Information This perspective was written to complement a special session organized by the authors at the APS March Meeting 2010. Session Info: APS March Meeting 2010 – Focus Session: New Frontiers in Electronic Structure Theory Session Sponsoring Units: APS Division of Chemical Physics

Highlighted References

Density fitting / resolution of the identity

Coulombic Potential Energy Integrals and Approximations
J. L. Whitten, J. Chem. Phys. 58, 4496-4501 (1973).

Fast linear scaling second-order Møller-Plesset perturbation theory using local and density fitting approximations
H.Werner, F. Manby, P. Knowles, J. Chem. Phys. 118, 8149 (2003).

Cholesky decomposition

Reduced scaling in electronic structure calculations using Cholesky decompositions
H. Koch, A.S. de Merás, T.B. Pedersen, J. Chem. Phys. 118, 9481-9484 (2003).

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
F. Aquilante, T.B. Pedersen, R. Lindh, J. Chem. Phys. 126, 194106 (2007).

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
F. Aquilante, L. Gagliardi, T.B. Pedersen, R. Lindh, J. Chem. Phys. 130, 154107 (2009).

Dual-basis methods

Second-order Møller-Plesset Calculations with Dual Basis Sets
K. Wolinski and P. Pulay, J. Chem. Phys. 118, 9497-9503 (2003).

Dual-basis Second-order Møller-Plesset Perturbation Theory: A Reduced-cost Reference for Correlation Calculations
R. P. Steele, R. A. DiStasio, Y. Shao, J. Kong, and M. Head-Gordon, J. Chem. Phys. 125, 074108 (2006).

Approaching the Hartree-Fock Limit by Perturbative Methods
J. Deng, A. T. B. Gilbert, P. M. W. Gill, J. Chem. Phys. 130, 231101 (2009).

Wavelets/Multi-resolution Analysis in Quantum Chemistry

Wavelet Approximation of CorrelatedWave Functions. I. Basics
H. J. Flad,W. Hackbusch, D. Kolb, and R. Schneider, J. Chem. Phys. 116, 9641-9657 (2002).

Multiresolution Quantum Chemistry: Basic Theory and Initial Applications
R. J. Harrison, G. I. Fann, T. Yanai, Z. Gan, and G. Beylkin, J. Chem. Phys. 121, 11587-11598 (2004).

Production-Level Multi-Reference Coupled-Cluster Methods

Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 024102 (2007).

Analytic gradients for the state-specific multireference coupled cluster singles and doubles model
E. Prochnow, F. A. Evangelista, H. F. Schaefer, W. D. Allen, and J. Gauss, J. Chem. Phys. 131, 064109 (2009).

Spin-flip methods

A Spin-Complete Version of the Spin-Flip Approach to Bond Breaking: What Is the Impact of Obtaining Spin Eigenfunctions?
J. S. Sears, C. D. Sherrill, and A. I. Krylov, J. Chem. Phys. 118, 9084 (2003).

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
S. V. Levchenko and A. I. Krylov, J. Chem. Phys. 120, 175 (2004).

The Spin-flip Approach Within Time-dependent Density Functional Theory: Theory and Applications to Diradicals
Y. H. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003).

Method of Moments and Completely-Renormalized Coupled-Cluster Methods

The Method of Moments of Coupled-cluster Equations and The Renormalized CCSD[T], CCSD(T), CCSD(TQ), And CCSDT(Q) Approaches
K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000).

Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
P. Piecuch and M. Włoch, J. Chem. Phys. 123, 224105 (2005).

Breaking bonds with the left eigenstate completely renormalized coupled-cluster method
Y. B. Ge, M. S. Gordon, and P. Piecuch, J. Chem. Phys. 127, 174106 (2007).

Density Matrix Renormalization Group (DMRG) Theory

Ab initio Quantum Chemistry Using the Density Matrix Renormalization Group
S. R. White and R. L. Martin, J. Chem. Phys. 110, 4127 (1999).

State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
G. K. L. Chan, M. Kallay, and J. Gauss, J. Chem. Phys. 121, 6110 (2004).

Reduced Density Matrix Methods

Perturbation Theory Corrections to the Two-particle Reduced Density Matrix Variational Method
D. A. Mazziotti and T. Juhász, J. Chem. Phys. 121, 1201 (2004).

Dispersion in Density Functional Theory

Empirical correction to density functional theory for van der Waals interactions
Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002).

Exchange-hole dipole moment and the dispersion interaction
D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005).

A post-Hartree–Fock model of intermolecular interactions: inclusion of higher-order corrections
E. R. Johnson and A. D. Becke, J. Chem. Phys. 124, 174104 (2006).

Semiempirical Hybrid Density Functional with Perturbative Second-order Correlation
S. Grimme, J. Chem. Phys. 124, 034108 (2006).

Long-Range Corrected Double-Hybrid Density Functionals
J.-D. Chai andM. Head-Gordon, J. Chem. Phys. 131, 174105 (2009).

A New Local Density Functional for Main-group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions
Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006).

Density-functional Theory-symmetry-adapted Intermolecular Perturbation Theory with Density Fitting: A New Efficient Method to Study Intermolecular Interaction Energies
A. Heßelmann, G. Jansen, and M. Schütz, J. Chem. Phys. 122, 014103 (2005).

Explicit Correlation Methods
Wave Functions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. I. General Theory
W. Kutzelnigg and W. Klopper, J. Chem. Phys. 94, 1985 (1991).

Wave Functions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. II. Second-order Møller-Plesset (MP2-R12) Calculations On Closed-shell Atoms
V. Termath, W. Klopper, andW. Kutzelnigg, J. Chem. Phys. 94, 2002 (1991).

Coupled-cluster Theory that Takes Care of the Correlation Cusp by Inclusion of Linear Terms in the Interelectronic Coordinates
J. Noga and W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994).

Explicitly Correlated Second-order Møller-Plesset Methods with Auxiliary Basis Sets
W. Klopper and C. C. M. Samson, J. Chem. Phys. 116, 6397 (2002).

Combining Explicitly Correlated R12 and Gaussian Geminal Electronic Structure Theories
E. F. Valeev, J. Chem. Phys. 125, 244106 (2006).

Explicitly Correlated Combined Coupled-cluster and Perturbation Methods
T. Shiozaki, E. F. Valeev, and S. Hirata, J. Chem. Phys. 131, 044118 (2009).

Universal Perturbative Explicitly Correlated Basis Set Incompleteness Correction
M.  Torheyden and E. F. Valeev, J. Chem. Phys. 131, 171103 (2009).

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