A new form of particle number conserving fermionic coherent states for electronic structure theory and electron dynamics

Abstract:

We propose a new form of Particle Number Conserving Fermionic Coherent States (PNCFCSs) that provide an efficient basis for calculating electronic wave functions. We demonstrate that a simple algorithm based on combinatorial analysis can be used for calculations of PNCFCS overlaps and matrix elements. We show an example where a basis of such coherent states with randomly selected parameters can converge quickly to the full configuration interaction result. In the future, PNCFCS can be used in dynamics just like other types of coherent states and in electronic structure theory.

Additional Resources

DOI:

10.1063/5.0291058

Quick Ref:

J. Chem. Phys. 2025, 163, 131102