Redirigiendo al acceso original de articulo en 22 segundos...
ARTÍCULO
TITULO

Multi-Scale Supercomputing of Large Molecular Aggregates: A Case Study of the Light-Harvesting Photosynthetic Center

Alexander V. Nemukhin    
Igor V. Polyakov    
Alexander I. Moskovsky    

Resumen

Numerical solution of the quantum mechanical Schrödinger equation is required to model electronic excitations in the light-harvesting photosynthetic complexes composed of up to millions of atoms. We demonstrate that the modern supercomputers can be used to treat electronic structure calculations in such large molecular aggregates if proper multi-scale massive-parallel approaches are applied. We show that the three-level parallelization scheme based on the novel numerical algorithms assuming fragmentation of a light-harvesting complex allows us to reduce considerably the high scaling of ab initio quantum chemistry methods. More specifically we applied the time-dependent density functional theory based upon the fragment molecular orbital presentation (FMO-TDDFT) implemented at the modern supercomputers to obtain a realistic estimate of the electronic excitation in the complex. The application shows a good overall scaling.  

 Artículos similares

       
 
Peter Walter, Micheal Holmes, Razib Obaid, Lope Amores, Xianchao Cheng, James P. Cryan, James M. Glownia, Xiang Li, Ming-Fu Lin, May Ling Ng, Joseph Robinson, Niranjan Shivaram, Jing Yin, David Fritz, Justin James, Jean-Charles Castagna and Timur Osipov    
Free-electron lasers (FEL), with their ultrashort pulses, ultrahigh intensities, and high repetition rates at short wavelength, have provided new approaches to Atomic and Molecular Optical Science. One such approach is following the birth of a photo elec... ver más
Revista: Applied Sciences

 
Mohsen Vahabi, Pavel Lyakhov, Ali Newaz Bahar and Khan A. Wahid    
The miniaturization of electronic devices and the inefficiency of CMOS technology due to the development of integrated circuits and its lack of responsiveness at the nanoscale have led to the acquisition of nanoscale technologies. Among these technologie... ver más
Revista: Applied Sciences

 
Konstantinos Papatryfonos, David R. Selviah, Avi Maman, Kobi Hasharoni, Antoine Brimont, Andrea Zanzi, Jochen Kraft, Victor Sidorov, Marc Seifried, Yannick Baumgartner, Folkert Horst, Bert Jan Offrein, Katarzyna Lawniczuk, Ronald G. Broeke, Nikos Terzenidis, George Mourgias-Alexandris, Mingchu Tang, Alwyn J. Seeds, Huiyun Liu, Pablo Sanchis, Miltiadis Moralis-Pegios, Thanasis Manolis, Nikos Pleros, Konstantinos Vyrsokinos, Bogdan Sirbu, Yann Eichhammer, Hermann Oppermann and Tolga Tekinadd Show full author list remove Hide full author list    
We report recent advances in photonic?electronic integration developed in the European research project L3MATRIX. The aim of the project was to demonstrate the basic building blocks of a co-packaged optical system. Two-dimensional silicon photonics array... ver más
Revista: Applied Sciences

 
Rita Claudia Iotti and Fausto Rossi    
To simplify the design and optimization of new-generation nanomaterials and related electronic and optoelectronic quantum devices, energy dissipation versus decoherence phenomena are often simulated via local models based on the Wigner-function formalism... ver más
Revista: Applied Sciences

 
Konstantin P. Katin, Valeriy B. Merinov, Alexey I. Kochaev, Savas Kaya and Mikhail M. Maslov    
We combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N4 ÷ N120 fullerene-like nitrogen cages. The stability of the cages was evaluated in terms of the activat... ver más
Revista: Computation