699 citations · 1.9k across the 60 of their papers we have counts for
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Electronic Structure of Large-Scale Graphene Nanoflakes
Wei Hu, Lin Lin, Chao Yang +1
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculation…
A Projected Preconditioned Conjugate Gradient Algorithm for Computing Many Extreme Eigenpairs of a Hermitian Matrix
Eugene Vecharynski, Chao Yang, John E. Pask
We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We…
SIESTA-PEXSI: Massively parallel method for efficient and accurate \textit{ab initio} materials simulation without matrix diagonalization
Lin Lin, Alberto García, Georg Huhs +1
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SI…
Numerical integration for ab initio many-electron self energy calculations within the GW approximation
Fang Liu, Lin Lin, Derek Vigil-Fowler +8
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the sel…
A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory
Jason Kaye, Lin Lin, Chao Yang
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systema…