Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening

被引：91

作者：

Ma, Yuchen ^{[1
]}

Rohlfing, Michael ^{[1
]}

Molteni, Carla ^{[2
]}

机构：

[1] Univ Osnabruck, Fac Phys, D-49069 Osnabruck, Germany

[2] Kings Coll London, Dept Phys, London WC2R 2LS, England

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 24期

关键词：

ab initio calculations; enzymes; exchange interactions (electron); excited states; many-body problems; molecular biophysics; perturbation theory; PHOTOACTIVE YELLOW PROTEIN; DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATION; OPTICAL-SPECTRA; ABSORPTION; SEMICONDUCTORS; EXCITATIONS;

D O I：

10.1103/PhysRevB.80.241405

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The excited states of model chromophores of the photoactive yellow protein and of rhodopsin are studied using ab initio many-body perturbation theory (within the GW approximation and Bethe-Salpeter equation). Calculations beyond the Tamm-Dancoff approximation, i.e., consideration of the resonant-antiresonant transition coupling, are needed for an accurate description of the lowest pi ->pi(*) excitations due to the large exchange interaction between the electron and hole localized in the low-dimension systems. The inclusion of dynamical effect in the electron-hole screening is important for an accurate description of the lowest n ->pi(*) excitations.

引用

页数：4

共 25 条

[1] Ab initio calculation of excitonic effects in the optical spectra of semiconductors [J].