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A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
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Bernd Doser
Veröffentlicht/Copyright:
10. Mai 2010
Abstract
A brief review of our linear-scaling method for atomic-orbital (AO) second-order Møller-Plesset perturbation theory (MP2) is given. The key feature of our method is the rigorous preselection of numerically significant four-center two-electron integrals based on multipole-based integral estimates (MBIE) that do not only account for the exponential coupling between the Gaussian-type basis functions forming charge distributions, but also for the 1/R coupling between the charge distributions. This coupling turns for the required integral products in AO-MP2 into at least a 1/R4 or even a 1/R6 decay behavior. Using MBIE we attain linear scaling, which is illustrated for DNA fragments with up to 1052 atoms and 10 674 basis functions as computed on a single processor. The largest molecule calculated in our present work at the scaled-opposite spin (SOS-) AO-MP2 level is an RNA system comprising 1664 atoms and 19 182 basis functions. Furthermore, we present results for the use of Cholesky-decomposed pseudo-density matrices in Laplace-based MP2, that offers the advantage of exploiting occupied/virtual blocking both with and without auxiliary basis sets.
Published Online: 2010-5-10
Published in Print: 2010-4-1
© by Oldenbourg Wissenschaftsverlag, Tübingen, Germany
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Artikel in diesem Heft
- Preface
- A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
- An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
- Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
- Electron Structure Quantum Monte Carlo
- First-Principles Calculation of Electronic Excitations in Solids with SPEX
- Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
- Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
- A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
- A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
- Self-interaction Free Relativistic Spin-density Functional Theory
- Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
- Orbital-dependent Representation of Correlation Energy Functional
- Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
- Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
- Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)
- Fully Automated Implementation of the Incremental Scheme for Correlation Energies
- Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation
- On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model
- Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
- The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
- Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
- Extended Systems in Electrostatic Fields
- Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems
- Adaptive Methods in Quantum Chemistry
- A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method
- Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
- Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
Schlagwörter für diesen Artikel
Linear-scaling;
Electron-correlation;
Perturbation-theory;
MP2;
Large Molecules
Artikel in diesem Heft
- Preface
- A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
- An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
- Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
- Electron Structure Quantum Monte Carlo
- First-Principles Calculation of Electronic Excitations in Solids with SPEX
- Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
- Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
- A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria
- A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
- Self-interaction Free Relativistic Spin-density Functional Theory
- Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code
- Orbital-dependent Representation of Correlation Energy Functional
- Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory
- Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
- Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)
- Fully Automated Implementation of the Incremental Scheme for Correlation Energies
- Tensor Product Multiscale Many-Particle Spaces with Finite-Order Weights for the Electronic Schrödinger Equation
- On Occupied-orbital Dependent Exchange-correlation Functionals: From Local Hybrids to Becke’s B05 Model
- Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method
- The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
- Local Time-Dependent Coupled Cluster Response for Properties of Excited States in Large Molecules
- Extended Systems in Electrostatic Fields
- Exact Solutions for a Two-electron Quantum Dot Model in a Magnetic Field and Application to More Complex Sytems
- Adaptive Methods in Quantum Chemistry
- A Relativistic Four- and Two-component Generalized-active-space Coupled Cluster Method
- Canonical Tensor Products as a Generalization of Gaussian-type Orbitals
- Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level
