The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

By Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi. Journal of Computational Chemistry, 2004

807 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/72524a608cac3f35f1028ead596b045a6e550d20

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Roberto Orlando
2. Roberto Dovesi
3. Claudio Marcelo Zicovich-Wilson
4. Fabien Pascale
5. Lorenzo Maschio
6. Simone Salustro
7. Silvia Casassa
8. Bernard Kirtman

In Materials Chemistry

1. Roberto Dovesi
2. Claudio Marcelo Zicovich-Wilson
3. Roberto Orlando
4. Fabien Pascale
5. Bartolomeo Civalleri

Citations in the corpus

• The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation (2004, methodology): “In a previous paper (Pascale et al. 2004) devoted to the presentation of the method, the effect of the computational parameters controlling the accuracy of the calculated vibrational frequencies is discussed at length with reference to a-quartz.”
• Antiferromagnetic ordering in van der Waals 2D magnetic material MnPS3 probed by Raman spectroscopy (2019, methodology): “Calculation details We calculated the vibrational modes of MnPS3 by diagonalizing the Hessian matrix obtained from analytic derivatives of the total energy (obtained from first principles using density functional theory) with respect to ionic displacements [17, 18].”
• Quantum‐mechanical condensed matter simulations with CRYSTAL (2018, methodology): “First-order derivatives are computed analytically, whereas second-order derivatives are obtained numerically (Pascale et al., 2004; Zicovich-Wilson et al., 2004).”