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Reciprocal transformation of seniority number restricted wave function
Chen Zhou1, Zhenhua Chen1, Wei Wu2
1Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
The Journal of Chemical Physics
|August 3, 2018
Summary
This study efficiently transforms complex electron wave functions using an extended Malmqvist
Area of Science:
- Quantum Chemistry
- Computational Physics
Background:
- Multideterminant wave functions are crucial in quantum chemistry.
- Transforming between nonorthogonal and biorthogonal orbitals is computationally intensive.
Purpose of the Study:
- To efficiently implement an extension of Malmqvist's algorithm.
- To enable reciprocal transformation of multideterminant wave functions.
Main Methods:
- Implemented an extended Malmqvist's algorithm.
- Utilized seniority number restricted multideterminant wave functions.
- Performed transformations between nonorthogonal and biorthogonal orbitals.
Main Results:
- Successfully transformed large nonorthogonal orbital-based wave functions (22 electrons/22 orbitals).
- Achieved transformation with affordable memory cost (800 GB).
- Demonstrated improved computational efficiency due to wave function compactness.
Conclusions:
- The novel algorithm efficiently handles complex wave function transformations.
- The method offers a memory-efficient approach for quantum calculations.
- Compactness of wave functions leads to enhanced computational performance.
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