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The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

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Veröffentlicht/Copyright: 10. Mai 2010
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 224 Heft 3-4

Abstract

In this work, we derive the density matrix renormalization group (DMRG) algorithm in the language of configuration interaction. Furthermore, the development of DMRG in quantum chemistry is reviewed and DMRG-specific peculiarities are discussed. Finally, we discuss new results for a dinuclear μ-oxo bridged copper cluster, which is an important active-site structure in transition-metal chemistry, an area in which we pioneered the application of DMRG.

Keywords: Quantum Chemistry; Electron Correlation; Density Matrix Renormalization Group; Transition Metal Chemistry
* Correspondence address: ETH Zurich, Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Str. 10, 8093 Zürich, Schweiz,
Published Online: 2010-5-10
Published in Print: 2010-4-1

© by Oldenbourg Wissenschaftsverlag, Zürich, Germany

Artikel in diesem Heft

  1. Preface
  2. A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
  3. An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
  4. Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
  5. Electron Structure Quantum Monte Carlo
  6. First-Principles Calculation of Electronic Excitations in Solids with SPEX
  7. Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
  8. Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
  9. A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
  10. A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
  11. Self-interaction Free Relativistic Spin-density Functional Theory
  12. Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
  13. Orbital-dependent Representation of Correlation Energy Functional
  14. Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
  15. Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
  16. Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)
  17. Fully Automated Implementation of the Incremental Scheme for Correlation Energies
  18. Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation
  19. On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model
  20. Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
  21. The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
  22. Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
  23. Extended Systems in Electrostatic Fields
  24. Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems
  25. Adaptive Methods in Quantum Chemistry
  26. A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method
  27. Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
  28. Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
https://doi.org/10.1524/zpch.2010.6125
Schlagwörter für diesen Artikel
Quantum Chemistry; Electron Correlation; Density Matrix Renormalization Group; Transition Metal Chemistry

Artikel in diesem Heft

  1. Preface
  2. A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
  3. An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
  4. Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
  5. Electron Structure Quantum Monte Carlo
  6. First-Principles Calculation of Electronic Excitations in Solids with SPEX
  7. Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
  8. Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
  9. A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
  10. A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
  11. Self-interaction Free Relativistic Spin-density Functional Theory
  12. Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
  13. Orbital-dependent Representation of Correlation Energy Functional
  14. Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
  15. Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
  16. Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)
  17. Fully Automated Implementation of the Incremental Scheme for Correlation Energies
  18. Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation
  19. On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model
  20. Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
  21. The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
  22. Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
  23. Extended Systems in Electrostatic Fields
  24. Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems
  25. Adaptive Methods in Quantum Chemistry
  26. A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method
  27. Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
  28. Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
Heruntergeladen am 1.5.2026 von https://www.degruyterbrill.com/document/doi/10.1524/zpch.2010.6125/html?lang=de
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