A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems

Area of Science:

• Quantum chemistry
• Computational physics
• Materials science

Background:

• Studying correlated electron systems is computationally intensive.
• Existing methods face limitations in accuracy and efficiency for complex systems.

Purpose of the Study:

• To introduce a novel, computationally efficient, and rotationally invariant method for studying correlated electron systems.
• To enable more accurate quantum-chemical calculations beyond minimal basis sets.

Main Methods:

• A rotationally invariant approach combined with Gutzwiller conjugate gradient minimization.
• Parametrization of the Gutzwiller projector based on electron occupation numbers.
• Symmetry-based grouping of onsite orbitals to reduce computational complexity.

Main Results:

• Achieved a speedup of 20-50x in minimal basis energy calculations for dimers.
• Enabled accurate calculations beyond the minimal basis set.
• Demonstrated favorable agreement with standard quantum-chemical calculations for F2.

Conclusions:

• The developed method significantly enhances computational efficiency and accuracy for correlated electron systems.
• This approach facilitates more reliable predictions in quantum chemistry and materials science.
• The method shows promise for tackling larger and more complex electronic structure problems.