التفاصيل البيبلوغرافية
| العنوان: |
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework. |
| المؤلفون: |
Kjellgren, Erik Rosendahl, Reinholdt, Peter, Fitzpatrick, Aaron, Talarico, Walter N., Jensen, Phillip W. K., Sauer, Stephan P. A., Coriani, Sonia, Knecht, Stefan, Kongsted, Jacob |
| المصدر: |
Journal of Chemical Physics; 3/28/2024, Vol. 160 Issue 12, p1-8, 8p |
| مصطلحات موضوعية: |
SELF-consistent field theory, DIELS-Alder reaction, CHEMICAL systems, CHEMICAL models, QUANTUM computing |
| مستخلص: |
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting algorithm, PE-VQE-SCF, on quantum simulators and demonstrate that the computational stress on the quantum device is only slightly increased in terms of gate counts compared to regular VQE-SCF. On the other hand, no increase in shot noise was observed. We illustrate how PE-VQE-SCF may lead to the modeling of real chemical systems using a simulation of the reaction barrier of the Diels–Alder reaction between furan and ethene as an example. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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