93 citations · 182 across the 4 of their papers we have counts for
4 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Using Gaussian Process Regression to Simulate the Vibrational Raman Spectra of Molecular Crystals
Nathaniel Raimbault, Andrea Grisafi, Michele Ceriotti +1
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecul…
Anharmonic Effects in the Low-Frequency Vibrational Modes of Aspirin and Paracetamol Crystals
Nathaniel Raimbault, Vishikh Athavale, Mariana Rossi
The low-frequency range of vibrational spectra is sensitive to collective vibrations of the lattice. In molecular crystals, it can be decisive to identify the structure of differen…
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…