Range‐separated density functional theory using multiresolution analysis and quantum computing

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range‐separated density functiona...

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Veröffentlicht in:	Journal of computational chemistry 2024-09, Vol.45 (23), p.1987-2000
Hauptverfasser:	Poirier, Nicolas, Kottmann, Jakob S., Aspuru‐Guzik, Alán, Mongeau, Luc, Najafi‐Yazdi, Alireza
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Cost analysis density functional calculation Density functional theory Hamiltonian functions Molecular orbitals Multiresolution analysis Quantum chemistry Quantum computers Quantum computing Qubits (quantum computing) variational quantum eigensolver Wave functions
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