Flexible Ansatz for N-body Perturbation Theory

We propose a new Perturbation Theory framework that can be used to help with the projective solution of the Schr\"odinger equation for arbitrary wavefunctions. This Flexible Ansatz for N-body Perturbation Theory (FANPT) is based on our previously proposed Flexible Ansatz for N-body Configuratio...

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Bibliographic Details
Published in:arXiv.org 2023-10
Main Authors: Ramón Alain Miranda-Quintana, Kim, Taewon D, Lokhande, Rugwed A, Richer, M, Sánchez-Díaz, Gabriela, Gaikwad, Pratiksha B, Ayers, Paul W
Format: Article
Language:English
Subjects:
Configuration interaction
Perturbation theory
Wave functions
Online Access:Get full text
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Summary:We propose a new Perturbation Theory framework that can be used to help with the projective solution of the Schr\"odinger equation for arbitrary wavefunctions. This Flexible Ansatz for N-body Perturbation Theory (FANPT) is based on our previously proposed Flexible Ansatz for N-body Configuration Interaction (FANCI). We derive recursive FANPT expressions including arbitrary orders in the perturbation hierarchy. We show that the FANPT equations are well-behaved across a wide range of conditions, including static correlation-dominated configurations and highly non-linear wavefunctions.
ISSN:2331-8422