The calculation of STM images, STS spectra, and XPS peak shifts for galena: New tools for understanding mineral surface chemistry

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

Introduction to Solid State Physics

C. Kittel, Heng Fan · American Journal of Physics · 1957 · 22.4K citations

Natural Sciences, Physics, Condensed Matter Physics +13

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

S. H. Vosko, L. Wilk, Marwan Nusair · Canadian Journal of Physics · 1980 · 20.7K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +15

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 10K citations

Natural Sciences, Chemistry, Physics +17

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5