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pro vyhledávání: '"Zimmerman, Paul"'
The Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The RKS method utilizes the one- and two-particle reduced density matrices
Externí odkaz:
http://arxiv.org/abs/2408.02342
This work introduces Extent of Violation Indices (EVIs), a novel metric for quantifying how well exchange-correlation functionals adhere to local conditions. Applying EVIs to a diverse set of molecules for GGA functionals reveals widespread violation
Externí odkaz:
http://arxiv.org/abs/2403.14073
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
The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. We present a generalization of the inverse density func
Externí odkaz:
http://arxiv.org/abs/2305.15620
Ryabinkin-Kohut-Staroverov (RKS) theory builds a bridge between wave function theory and density functional theory by using quantities from the former to produce accurate exchange-correlation potentials needed by the latter. In this work, the RKS met
Externí odkaz:
http://arxiv.org/abs/2302.11999
In this paper, we study a sequential decision-making problem, called Adaptive Sampling for Discovery (ASD). Starting with a large unlabeled dataset, algorithms for ASD adaptively label the points with the goal to maximize the sum of responses. This p
Externí odkaz:
http://arxiv.org/abs/2205.14829
Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact} XC potentia
Externí odkaz:
http://arxiv.org/abs/2106.12476
Autor:
Gogineni, Tarun, Xu, Ziping, Punzalan, Exequiel, Jiang, Runxuan, Kammeraad, Joshua, Tewari, Ambuj, Zimmerman, Paul
Molecular geometry prediction of flexible molecules, or conformer search, is a long-standing challenge in computational chemistry. This task is of great importance for predicting structure-activity relationships for a wide variety of substances rangi
Externí odkaz:
http://arxiv.org/abs/2006.07078
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