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physics.chem-ph2020★ 101 cited
Variational density functional calculations of excited states via direct optimization
Gianluca Levi, Aleksei V. Ivanov, Hannes Jónsson
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedur…
physics.chem-ph2020★ 699 cited
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…