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bib=D. Frenkel, B. Smit, ''Understanding Molecular Simulation - From Algorithms to Applications (2nd edn)'', Elsevier Science (2023).| | bib=D. Frenkel, B. Smit, ''Understanding Molecular Simulation - From Algorithms to Applications (2nd edn)'', Elsevier Science (2023).| | ||
link=https://doi.org/10.1016/B978-0-12-267351-1.X5000-7 | link=https://doi.org/10.1016/B978-0-12-267351-1.X5000-7 | ||
}}{{ | |||
Reference|key=ewald:ap:1921|show={{{1}}}| | |||
bib=P. P. Ewald, ''Die Berechnung optischer und elektrostatischer Gitterpotentiale'', Ann. Phys. (Leipzig) '''369''', 253 (1921).| | |||
link=https://doi.org/10.1002/andp.19213690304 | |||
}}{{ | |||
Reference|key=feynman:pr:1939|show={{{1}}}| | |||
bib=R. P. Feynman, ''Forces in Molecules'', Phys. Rev. '''56''', 340 (1939).| | |||
link=https://doi.org/10.1103/PhysRev.56.340 | |||
}}{{ | |||
Reference|key=pulay:mp:1969|show={{{1}}}| | |||
bib=P. Pulay, ''Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory'', Mol. Phys. '''17''', 197 (1969).| | |||
link=https://doi.org/10.1080/00268976900100941 | |||
}}{{ | |||
Reference|key=harris:prb:1985|show={{{1}}}| | |||
bib=J. Harris, ''Simplified method for calculating the energy of weakly interacting fragments'', Phys. Rev. B '''31''', 1770 (1985).| | |||
link=https://doi.org/10.1103/PhysRevB.31.1770 | |||
}}{{ | |||
Reference|key=foulkes:prb:1989|show={{{1}}}| | |||
bib=W. M. C. Foulkes, R. Haydock, ''Tight-binding models and density-functional theory'', Phys. Rev. B '''39''', 12520 (1989).| | |||
link=https://doi.org/10.1103/PhysRevB.39.12520 | |||
}}{{ | |||
Reference|key=vandewalle:prb:1989|show={{{1}}}| | |||
bib=C. G. Van de Walle, R. M. Martin, ''Theoretical calculations of heterojunction discontinuities in the Si/Ge system'', Phys. Rev. B '''39''', 1871 (1989).| | |||
link=https://doi.org/10.1103/PhysRevB.39.1871 | |||
}}{{ | |||
Reference|key=makov:prb:1995|show={{{1}}}| | |||
bib=G. Makov, M. C. Payne, ''Periodic boundary conditions in ab initio calculations'', Phys. Rev. B '''51''', 4014 (1995).| | |||
link=https://doi.org/10.1103/PhysRevB.51.4014 | |||
}}{{ | |||
Reference|key=polak:book:1971|show={{{1}}}| | |||
bib=E. Polak, ''Computational Methods in Optimization: A Unified Approach'', Academic Press, New York (1971).| | |||
link=https://www.google.com/books/edition/Computational_Methods_in_Optimization/QU9QAAAAMAAJ | |||
}} | }} | ||
Revision as of 13:22, 29 May 2026
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