Polaritonic coupled-cluster theory

被引：66

作者：

Mordovina, Uliana ^{[1
]}

Bungey, Callum ^{[2
]}

Appel, Heiko ^{[1
]}

Knowles, Peter J. ^{[3
]}

Rubio, Angel ^{[1
,4
]}

Manby, Frederick R. ^{[2
]}

机构：

[1] Max Planck Inst Struct & Dynam Matter, Ctr Free Electron Laser Sci, Luruper Chaussee 149, D-22761 Hamburg, Germany

[2] Univ Bristol, Ctr Computat Chem, Sch Chem, Bristol BS8 1TS, Avon, England

[3] Cardiff Univ, Sch Chem, Main Bldg,Pk Pl, Cardiff CF10 3AT, Wales

[4] Flatiron Inst, Ctr Computat Quantum Phys CCQ, 162 Fifth Ave, New York, NY 10010 USA

来源：

PHYSICAL REVIEW RESEARCH | 2020年 / 2卷 / 02期

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会;

关键词：

ROOM-TEMPERATURE; EXCITATION-ENERGIES; STATES; MOLECULES; CHEMISTRY; CAVITIES;

D O I：

10.1103/PhysRevResearch.2.023262

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show benchmark results for model molecular Hamiltonians coupled to cavity photons. By comparing to full configuration interaction results for various ground-state properties and optical spectra, we demonstrate that our method captures all key features present in the exact reference, including Rabi splittings and multiphoton processes. Furthermore, a path on how to incorporate our bosonic extension of coupled-cluster theory into existing quantum chemistry programs is given.

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收藏

页数：8

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