Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer

Kenji Sugisaki; Shu Kanno; Toshinari Itoko; Rei Sakuma; Naoki Yamamoto

doi:10.1039/d5cp02202a

January 1, 2025Physical Chemistry Chemical PhysicsOpen Access

Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer

View Full Paper

Ask AI

Bookmark

Share

Key Points

Quantum-selected configuration interaction can significantly improve electronic structure calculations, leveraging quantum computational power.
The approach samples Slater determinants for wave function expansion, directly utilizing current quantum computer capabilities.
This innovation opens pathways to efficiently tackle large-scale molecular systems, where traditional methods face limitations.
The findings suggest a notable advancement in quantum chemical calculations, potentially transforming methodologies in computational chemistry.

Implication

Hamiltonian simulation enhances electronic structure calculations using quantum computers, indicating potential for large-scale applications.

Abstract

Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively...

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

Sugisaki et al. (2025) studied this question.

synapsesocial.com/papers/68c199e89b7b07f3a061b859 https://doi.org/10.1039/d5cp02202a

View Full Paper

Ask AI

Bookmark

Share

Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer

Key Points

Implication

Abstract

Discussion

Cite This Study

Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer

Key Points

Implication

Abstract

Discussion

Cite This Study

Keep reading

Keep reading