upward

Vibrations

E Ditler, S Luber, Vibrational spectroscopy by means of first-principles molecular dynamics simulations, WCMS 12, e1605 (2022)

L Monacelli, R Bianco, M Cherubini, M Calandra, I Errea, F Mauri, The stochastic self-consistent harmonic approximation: calculating vibrational properties of materials with full quantum and anharmonic effects, JPC 33, 363001 (2021)

Y Wang, S Shang, H Fang, Z Liu, L Chen, First-principles calculations of lattice dynamics and thermal properties of polar solids, npj Comput Mater 2016, 16006 (2016)

M Thomas, M Brehm, R Fligg, P Vohringer, B Kirchner, Computing vibrational spectra from ab initio molecular dynamics, PCCP 15, 6608 (2013)

S Baroni, S de Gironcoli, A Dal Corso, P Giannozzi, Phonons and related crystal properties from density-functional perturbation theory, RMP 73, 515 (2001)

A N Lazarev, Molecular approach to solids (Elsevier, 1998)


R Moura, M Quintano, J Antonio, M Freindorf, E Kraka, Automatic Generation of Local Vibrational Mode Parameters: From Small to Large Molecules and QM/MM Systems, JPCA 126, 9313 (2022)

L Fu, M Kornbluth, Z Cheng, C Marianetti, Group theoretical approach to computing phonons and their interactions, PRB 100, 014303 (2019)

G Petretto, X Gonze, G Hautier, G M Rignanese, Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective, CMS 144, 331 (2018)

M L Laury, S E Boesch, I Haken, P Sinha, R A Wheeler, A K Wilson, Harmonic vibrational frequencies: scale factors for pure, hybrid, hybrid meta, and double-hybrid functionals in conjunction with correlation consistent basis sets, JCC 32, 2339 (2011)

K A Velizhanin, S Kilina, T D Sewell, A Piryatinski, First-Principles-Based Calculations of Vibrational Normal Modes in Polyatomic Materials with Translational Symmetry: Application to PETN Molecular Crystal, JPCB 112, 13252 (2008)

G Rauhut, P Pulay, Transferable scaling factors for density functional derived vibrational force fields, J Phys Chem 99, 3093 (1995)

Thermal transport

M Hu, Z Yang, Perspective on multi-scale simulation of thermal transport in solids and interfaces, PCCP 23, 1785 (2021)