Zobrazeno 1 - 10
of 53 265
pro vyhledávání: '"Molecular electronic"'
Autor:
Tang, Hao, Xiao, Brian, He, Wenhao, Subasic, Pero, Harutyunyan, Avetik R., Wang, Yao, Liu, Fang, Xu, Haowei, Li, Ju
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density functional theory (
Externí odkaz:
http://arxiv.org/abs/2405.12229
Autor:
Ollitrault, Pauline J., Cortes, Cristian L., Gonthier, Jerome F., Parrish, Robert M., Rocca, Dario, Anselmetti, Gian-Luca, Degroote, Matthias, Moll, Nikolaj, Santagati, Raffaele, Streif, Michael
The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable state that has
Externí odkaz:
http://arxiv.org/abs/2404.08565
Autor:
Ferro, Víctor R.1 (AUTHOR) victor.ferro@uam.es, Merino, Sonia2 (AUTHOR) soniamefe@gmail.com, Lopez, Rafael3 (AUTHOR) rafael.lopez@uam.es, Valverde, José L.2 (AUTHOR) joseluis.valverde@uclm.es
Publikováno v:
Molecules. Aug2024, Vol. 29 Issue 16, p3839. 19p.
Publikováno v:
J. Chem. Phys. 160, 064109 (2024)
We propose an approach to represent the second-quantized electronic Hamiltonian in a compact sum-of-products (SOP) form. The approach is based on the canonical polyadic decomposition (CPD) of the original Hamiltonian projected onto the sub-Fock space
Externí odkaz:
http://arxiv.org/abs/2402.12919