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Showing 2017 · physics.comp-phShow all
3 papers · 2 filters
physics.comp-ph2017★ 5 cited
Universal Scaling in Intrinsic Resistivity of Two-Dimensional Metal Borophene
Jin Zhang, Jia Zhang, Cai Cheng +4
Two-dimensional boron sheets (borophenes) have been successfully synthesized in experiments and are expected to exhibit intriguing transport properties such as the emergence of sup…
physics.comp-ph2017★ 16 cited
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma +3
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonpl…
physics.comp-ph2017★ 140 cited
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García +12
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This…