نتایج جستجو برای: initio calculation

تعداد نتایج: 116918  

Journal: :Фізика і хімія твердого тіла 2019

Journal: :Physical Review Letters 2021

The ab initio calculation of the ballistic current using full electronic structure and phonon dispersion shows that much larger responses can exist away from band-edge, provides a qualitatively different understanding for real materials.

2015
Kwang S. Kim Byung Jin Mhin U‐Sung Choi

Articles you may be interested in Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections Interaction optimized basis sets for correlated ab initio calculations on the water dimer Ab initio calculation of the interaction potential for the krypton dimer: The use of bond function basis sets Efficient elimination of basis set...

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