3 papers
physics.chem-ph2026
Fanpy 2.0: Wavefunction Implementation and Analysis Tools for Flexible Ansatz Design
Krisztina Zsigmond, Rugwed Lokhande, Carlos E. V. de Moura +6
Fanpy is a Python library for developing new wavefunction methods. It enables users to quickly convert mathematical expressions into working code through a modular design based on…
physics.chem-ph2026
Geminal wavefunction models in chemistry
Pratiksha Gaikwad, Krisztina Zsigmond, Ramon Alain Miranda-Quintana
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were…
physics.chem-ph2025
Exploring new construction schemes for extended-hierarchy CI (ehCI) wavefunctions
Rugwed A. Lokhande, Carlos E. V. de Moura, Pratiksha B. Gaikwad +1
Following the work of Loos et al. on hierarchy CI (hCI) we propose an extended way of partitioning the Hilbert space by combining the excitation and the seniority sectors in a more…