5 papers
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…
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…
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…
Coupled Cluster-Inspired Geminal Wavefunctions
Pratiksha B. Gaikwad, Taewon D. Kim, M. Richer +5
Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes, to the promise of serving as building bl…
Flexible Ansatz for N-body Perturbation Theory
Ramón Alain Miranda-Quintana, Taewon D. Kim, Rugwed A. Lokhande +4
We propose a new Perturbation Theory framework that can be used to help with the projective solution of the Schrödinger equation for arbitrary wavefunctions. This Flexible Ansatz f…