upward

Crystals

C P Herrero, R Ramirez, Path-integral simulation of solids, JPC 26, 233201 (2014)

S Hirata, M Keceli, Y Ohnishi, O Sode, K Yagi, Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals, ARPC 63, 131 (2012)

R Dronskowski, Computational chemistry of solid state materials (Wiley, 2005)

A Ernst, M Luders, Methods for band structure calculations in solids, LNP 642, 23 (2004)

G J Ackland, Calculation of free energies from ab initio calculation, JPC 14, 2975 (2002)

P Fulde, Wavefunction methods in electronic-structure theory of solids, AP 51, 909 (2002)

J Ihm, Total energy calculations in solid state physics, RPP 51, 105 (1988)

Response

E Ditler, J Mattiat, S Luber, The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy, PCCP 25, 14672 (2023) – doi

R Yu, J Zhu, H Q Ye, Calculations of single-crystal elastic constants made simple, CPC 181, 671 (2010)

X Wu, D Vanderbilt, D R Hamann, Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory, PRB 72, 035105 (2005)

Y Le Page, P Saxe, Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress, PRB 65, 104104 (2002)