Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI

The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often related to the generally large number of configurations with...

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Veröffentlicht in:	arXiv.org 2024-03
Hauptverfasser:	Braunscheidel, Nicole M, Bachhar, Arnab, Mayhall, Nicholas J
Format:	Artikel
Sprache:	eng
Schlagworte:	Bimetals Correlation Electronic structure Hamiltonian functions Quantum chemistry Tensors Wave functions
Online-Zugang:	Volltext
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