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Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange
Takeshi Yanai1, George I Fann, Zhenting Gan
1Oak Ridge National Laboratory, MS6367, Oak Ridge, Tennessee 37831, USA.
The Journal of Chemical Physics
|October 12, 2004
Summary
This study introduces an efficient algorithm for Hartree-Fock (HF) exchange calculations within the multiresolution SCF method, achieving near linear scaling for molecules. The approach demonstrates reliable precision and speed for electronic structure computations.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- The Kohn-Sham self-consistent field (KS-SCF) method is crucial for electronic structure calculations.
- Efficient computation of Hartree-Fock (HF) exchange is a significant challenge in quantum chemistry.
Purpose of the Study:
- To develop an efficient numerical algorithm for evaluating HF exchange within a multiresolution SCF framework.
- To solve the HF equations accurately and efficiently for polyatomic molecules.
Main Methods:
- Employs fast integral convolution with a nonstandard Poisson kernel.
- Utilizes screening of sparse multiwavelet representations for integral operator computation.
- Incorporates localized molecular orbitals for near linear scaling.
Main Results:
- Demonstrates reliable precision and speed for calculations on atoms and molecules.
- Achieves a total cost scaling of O(n(occ)^1.5) for computing HF exchange potential in small water clusters.
Conclusions:
- The developed algorithm offers an efficient and accurate solution for HF exchange in multiresolution SCF methods.
- The approach shows promise for large-scale electronic structure calculations in computational chemistry.