Výsledky vyhledávání - "Wang, Rodrigo"

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Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning

Autor: Kadan, Amit, Ryczko, Kevin, Wildman, Andrew, Wang, Rodrigo, Roitberg, Adrian, Yamazaki, Takeshi

We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our tool uses N

Externí odkaz: http://arxiv.org/abs/2308.01993

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Report

Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs

Autor: Rask, Alan E., Huntington, Lee, Kim, SungYeon, Walker, David, Wildman, Andrew, Wang, Rodrigo, Hazel, Nicole, Judi, Alan, Pegg, James T., Jha, Punit K., Mayimfor, Zara, Dukatz, Carl, Naseri, Hassan, Gleiser, Ilan, Hugues, Maxime R., Zimmerman, Paul M., Zaribafiyan, Arman, Plesch, Rudi, Yamazaki, Takeshi

Accurate solutions to the electronic Schr\"odinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and discovery processes in many different applications. However, the availa

Externí odkaz: http://arxiv.org/abs/2307.10675

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Dissertation/ Thesis

Construction of exchange and exchange-correlation functionals

Autor: Wang, Rodrigo

Le présent travail concerne l’avancement des approximations de l’énergie d’échange- corrélation (XC) de la théorie fonctionnelle de la densité (DFT) de Kohn-Sham (KS) basée sur l’approche du facteur de corrélation (CF). Le travail est

Externí odkaz: http://hdl.handle.net/1866/26808

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