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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Quantum algorithm for obtaining the energy spectrum of molecular systems

Hefeng Wang1, Sabre Kais, Alán Aspuru-Guzik

  • 1Department of Chemistry and Birck Nanotechnolodge Center, Purdue University, West Lafayette, IN 47907, US.

Physical Chemistry Chemical Physics : PCCP
|September 4, 2008
PubMed
Summary

Quantum computers offer efficient molecular energy calculations using a novel algorithm. This approach leverages multiconfigurational self-consistent field (MCSCF) wave functions for improved accuracy and accessibility of excited states.

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