205 citations · 373 across the 6 of their papers we have counts for
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Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) Validation
Tyler Wu, Truman Idso, Siddharth Karkare +1
Photoemission is an escape problem, yet first-principles calculations usually trap the electron in a periodic box. We present a parameter-free \emph{ab initio} framework that remov…
Vacuum Wannier Functions for First-Principles Scattering and Photoemission
Tyler Wu, Tomás Arias
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions f…
New Algebraic Formulation of Density Functional Calculation
Sohrab Ismail-Beigi, T. A. Arias
This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify…
Ab Initio Study of Screw Dislocations in Mo and Ta: A new picture of plasticity in bcc transition metals
Sohrab Ismail-Beigi, T. A. Arias
We report the first ab initio density-functional study of <111> screw dislocations cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity…
Edge-driven transition in surface structure of nanoscale silicon
Sohrab Ismail-Beigi, T. A. Arias
We present an ab initio exploration of the phenomena which will become important for freestanding structures of silicon as they are realized on the nanoscale. We find that not only…
A Multiscale Approach to Determination of Thermal Properties and Changes in Free Energy: Application to Reconstruction of Dislocations in Silicon
T. D. Engeness, T. A. Arias
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We f…