31 citations · 31 across the 1 of their papers we have counts for
3 papers
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…