2.4k citations
- Argonne National LaboratoryUS75 papers
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- University of BaselCH10 papers
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- University of ChicagoUS9 papers
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Showing 2017Show all
3 papers · 1 filter
astro-ph.IM2017★ 32 cited
Umbrella sampling: a powerful method to sample tails of distributions
Charles Matthews, Jonathan Weare, Andrey Kravtsov +1
We present the umbrella sampling (US) technique and show that it can be used to sample extremely low probability areas of the posterior distribution that may be required in statist…
cond-mat.str-el2017★ 34 cited
From real materials to model Hamiltonians with density matrix downfolding
Huihuo Zheng, Hitesh J. Changlani, Kiel T. Williams +2
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complic…
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…