58 citations · 442 across the 35 of their papers we have counts for
4 papers · 1 filter
Distributed-memory -matrix Algebra I: Data Distribution and Matrix-vector Multiplication
Yingzhou Li, Jack Poulson, Lexing Ying
We introduce a data distribution scheme for -matrices and a distributed-memory algorithm for -matrix-vector multiplication. Our data distribution scheme a…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Triangularized Orthogonalization-free Method for Solving Extreme Eigenvalue Problems
Weiguo Gao, Yingzhou Li, Bichen Lu
A novel orthogonalization-free method together with two specific algorithms are proposed to solve extreme eigenvalue problems. On top of gradient-based algorithms, the proposed alg…
Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget
Yingzhou Li, Jianfeng Lu
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is propose…