Work

Unified Framework for Molecular Response Functions of Different Electronic-Structure Models

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide A unified framework─SymResponse─has been developed as a versatile tool to aid the implementation of response theory for different electronic-structure models. The framework manipulates the quasi-energy formulation of response theory at a symbolic level by building on top of other well-developed symbolic libraries. Response functions can therefore be nicely represented by “symbolic expressions,” which can be further evaluated numerically by users by developing their own evaluation routines with the assistance of SymResponse. The design of SymResponse makes it extensible to different electronic-structure models with only a moderate further amount of development effort. Response theory at Hartree–Fock, density functional theory, and coupled-cluster levels has been implemented in the present work as a demonstration, where elimination rules [ Kristensen, K. J. Chem. Phys. 2008, 129, 214103 ] can also be applied to offer the possibility to reduce the size of computational tasks.

Source: The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.4c07789

Authors: Bin Gao, Magnus Ringholm

Institutions: University of Oslo, UiT The Arctic University of Norway

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Funder: Norges Forskningsråd

Awards: G2230720350, G481740877