Partial Separability of the Schrödinger Equation Combined with a Jastrow Factor

Area of Science:

• Computational chemistry
• Quantum mechanics
• Atomic and molecular physics

Background:

• Accurate description of Coulomb interactions is crucial for atomic and molecular systems.
• Separating dynamic electronic correlation from nuclear field interactions simplifies calculations.
• Existing methods require complex treatments for electron-electron repulsion.

Purpose of the Study:

• To develop a novel computational scheme for describing Coulomb interactions.
• To express the system's energy as a sum of two distinct terms.
• To apply and validate the method on few-body Coulombic systems.

Main Methods:

• A computational scheme separating electron-electron interactions from nuclear field dynamics.
• Writing the wave function as a product of symmetric and antisymmetric terms.
• Employing a Jastrow exponential correlation factor for electron pair dynamics.

Main Results:

• The proposed method yields an energy expression as a sum of two terms.
• Accurate results were obtained for H2, H3+, and Li systems.
• Demonstrated the potential for extension to larger, more complex atomic and molecular systems.

Conclusions:

• The novel computational scheme provides an accurate and efficient way to handle Coulomb interactions.
• The method's simplicity and accuracy make it suitable for various atomic and molecular systems.
• Partial separability offers an alternative approach for specific atomic calculations.