282 citations · 464 across the 10 of their papers we have counts for
Showing 1996 · mtrl-thShow all
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mtrl-th1996★ 40 cited
Substrate-adsorbate coupling in CO-adsorbed copper
Steven P. Lewis, Andrew M. Rappe
The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated o…
mtrl-th1996★ 282 cited
Band Structure and Transport Properties of CrO_2
Steven P. Lewis, Phillip B. Allen, Taizo Sasaki
Local Spin Density Approximation (LSDA) is used to calculate the energy bands of both the ferromagnetic and paramagnetic phases of metallic CrO_2. The Fermi level lies in a peak in…
mtrl-th1996
Reciprocity Theorems for Ab Initio Force Calculations
C. Wei, Steven P. Lewis, E. J. Mele +1
We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the…