Reply to Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”

Abstract

carbon ·electronic structure · first-principles calculations ·hydrides ·silicon Abstract: In their Correspondence,v on Szentpµly,S chwarz, Stoll, and Werner claim that the main conclusions of our Communication previously published in this journal are based on computational artifacts and oversimplified models.W e clarify the justification of our simple one-electron model to describe one-electron physics,a nd refute their criticism based on what they call "computational artifacts." We remind that our main conclusion on the crucial role of qualitative changes in core electron wavefunctions is evidenced not only by wavefunction topologies the complainants cling to,b ut also by several other physical observables,which remain unrefuted. Hence,the conclusions of our original Communication stand.