4 papers · 1 filter
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…
Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry
Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz +4
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use…
Flexible ansatz for N-body Configuration Interaction
Taewon David Kim, Ramón Alain Miranda-Quintana, Michael Richer +1
We present a Flexible Ansatz for N-body Configuration Interaction (FANCI) that includes any multideterminant wavefunction. This ansatz is a generalization of the Configuration Inte…