most citedAnharmonic Effects in the Low-Frequency Vibrational Modes of Aspirin and Paracetamol Crystals

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cond-mat.mtrl-sci2018

All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT

Honghui Shang, Nathaniel Raimbault, Patrick Rinke +3

Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material p…