Batched Sparse Iterative Solvers for Computational Chemistry Simulations on GPUs

2021 ◽  
Author(s):  
Isha Aggarwal ◽  
Aditya Kashi ◽  
Pratik Nayak ◽  
Cody J. Balos ◽  
Carol S. Woodward ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Iterative Solvers

Fast iterative solvers for large compressed-sparse row linear systems on graphics processing unit

2015 ◽  
Vol 10 (1) ◽  
pp. 3-18 ◽  
Author(s):  
Frédéric Magoulès ◽  
Abal-Kassim Cheik Ahamed ◽  
Roman Putanowicz
Keyword(s):  
Linear Systems ◽  
Graphics Processing Unit ◽  
Iterative Solvers ◽  
Processing Unit ◽  
Compressed Sparse Row ◽  
Graphics Processing

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

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