Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor-Acceptor Hybrid PBI-Macrocycle Complex

ChemPhysChem ◽  
2017 ◽  
Vol 18 (6) ◽  
pp. 579-583 ◽  
Author(s):  
Vafa Ziaei ◽  
Thomas Bredow
Keyword(s):  
Excited States ◽  
Charge Separation ◽  
Large Scale ◽  
Many Body ◽  
Donor Acceptor

scholarly journals Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations

2019 ◽  
Vol 151 (11) ◽  
pp. 114109 ◽  
Author(s):  
Takatoshi Fujita ◽  
Yoshifumi Noguchi ◽  
Takeo Hoshi
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Large Scale ◽  
Donor Acceptor

Double Precision Is Not Needed for Many-Body Calculations: New Conventional Wisdom

2018 ◽  
Author(s):  
Pavel Pokhilko ◽  
Evgeny Epifanovsky ◽  
Anna I. Krylov
Keyword(s):  
Large Scale ◽  
Computation Time ◽  
Coupled Cluster ◽  
Double Precision ◽  
Many Body ◽  
Single Precision ◽  
Parallel Performance ◽  
Point Representation ◽  
Electron Repulsion Integrals ◽  
Cluster Methods

Using single precision floating point representation reduces the size of data and computation time by a factor of two relative to double precision conventionally used in electronic structure programs. For large-scale calculations, such as those encountered in many-body theories, reduced memory footprint alleviates memory and input/output bottlenecks. Reduced size of data can lead to additional gains due to improved parallel performance on CPUs and various accelerators. However, using single precision can potentially reduce the accuracy of computed observables. Here we report an implementation of coupled-cluster and equation-of-motion coupled-cluster methods with single and double excitations in single precision. We consider both standard implementation and one using Cholesky decomposition or resolution-of-the-identity of electron-repulsion integrals. Numerical tests illustrate that when single precision is used in correlated calculations, the loss of accuracy is insignificant and pure single-precision implementation can be used for computing energies, analytic gradients, excited states, and molecular properties. In addition to pure single-precision calculations, our implementation allows one to follow a single-precision calculation by clean-up iterations, fully recovering double-precision results while retaining significant savings.

Influence of metal phthalocyanine molecular orientation on charge separation at organic donor/acceptor interface

2021 ◽  
Author(s):  
Heeseon Lim ◽  
Sena Yang ◽  
Sang-Hoon Lee ◽  
Jung-Yong Lee ◽  
Yeunhee Lee ◽  
...  
Keyword(s):  
Solar Cell ◽  
Charge Separation ◽  
Molecular Orientation ◽  
Organic Solar Cell ◽  
Metal Phthalocyanine ◽  
Dipole Orientation ◽  
Highly Efficient ◽  
Donor Acceptor

To achieve a highly efficient organic solar cell (OPVs), control of molecular orientation is one of prime important factors, for interfacial dipole orientation and energy offset at donor/acceptor (D/A) interface...

scholarly journals Erratum: Diabatic-ramping spectroscopy of many-body excited states [Phys. Rev. A 90 , 062334 (2014)]

2017 ◽  
Vol 96 (3) ◽  
Author(s):  
Bryce Yoshimura ◽  
W. C. Campbell ◽  
J. K. Freericks
Keyword(s):  
Excited States ◽  
Many Body

Intramolecular donor-acceptor systems. Radiative and nonradiative processes for the excited states of 2-N-arylamino-6-naphthalenesulfonates

1975 ◽  
Vol 97 (8) ◽  
pp. 2167-2178 ◽  
Author(s):  
Edward M. Kosower ◽  
Hanna Dodiuk ◽  
Kazutake Tanizawa ◽  
Michael Ottolenghi ◽  
Naomi Orbach
Keyword(s):  
Excited States ◽  
Donor Acceptor ◽  
Nonradiative Processes

Charge separation in linked tris(2,2'-(bipyridine)-ruthenium donor-acceptor complexes

1991 ◽  
Vol 95 (26) ◽  
pp. 10694-10700 ◽  
Author(s):  
L. F. Cooley ◽  
S. L. Larson ◽  
C. M. Elliott ◽  
D. F. Kelley
Keyword(s):  
Charge Separation ◽  
Donor Acceptor

Inter versus intra-molecular photoinduced charge separation in solid films of donor–acceptor molecules

2008 ◽  
pp. 4915 ◽  
Author(s):  
Safa Shoaee ◽  
Mattias P. Eng ◽  
Zesheng An ◽  
Xuan Zhang ◽  
Stephen Barlow ◽  
...  
Keyword(s):  
Charge Separation ◽  
Solid Films ◽  
Photoinduced Charge Separation ◽  
Donor Acceptor ◽  
Photoinduced Charge ◽  
Acceptor Molecules
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