Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local...

Area of Science:

• Quantum Chemistry
• Computational Physics
• Theoretical Chemistry

Background:

• Solving the many-electron Schrödinger equation is computationally intensive.
• Partially correlated wave functions are essential for accurate molecular simulations.
• Existing antisymmetrization methods can be computationally demanding.

Purpose of the Study:

• To develop computationally efficient antisymmetrization procedures for partially correlated wave functions.
• To accelerate calculations within the free complement-local Schrödinger equation (FC-LSE) method.
• To provide a general algorithm applicable to various quantum mechanical methods.

Main Methods:

• Developed fast antisymmetrization procedures.
• Utilized pre-analysis of correlation diagrams (dot analysis).
• Employed determinant update techniques based on Laplace expansion.

Main Results:

• Achieved drastic reduction in antisymmetrization computation orders.
• Obtained O(N(3)) computational complexity for single-correlated terms, matching non-correlated cases.
• Demonstrated successful application in accurate FC-LSE calculations for atoms and molecules.

Conclusions:

• The proposed fast antisymmetrization method significantly enhances computational efficiency.
• The algorithm is general and applicable to other partially correlated wave function methods like quantum Monte Carlo.
• This work enables more accurate and faster solutions to complex many-electron problems.