NIC-CAGE: an open-source software package for predicting optimal control fields in photo-excited chemical systems

DOI10.1016/J.CPC.2020.107541OpenAlexW3047160876WikidataQ115045151 ScholiaQ115045151MaRDI QIDQ6040996

Christian R. Shelton, Anshuman Kumar, Akber Raza, Bryan M. Wong, Xian Wang, Chengkuan Hong

Publication date: 25 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2020.107541

zbMATH Keywords

time-dependent Schrödinger equationCrank-Nicolsonoptimal quantum controlanalytic gradientsgradient ascent optimization

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04)

Related Items (1)

TRAVOLTA: GPU acceleration and algorithmic improvements for constructing quantum optimal control fields in photo-excited systems

Cites Work

• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• A COKOSNUT code for the control of the time-dependent Kohn-Sham model
• Optimal control of bond selectivity in unimolecular reactions
• Computational techniques for a quantum control problem with H ¹ -cost
• A comparison of numerical approaches to the solution of the time-dependent Schrödinger equation in one dimension

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