Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems

(2013) Roberto Car et al.   Communications in Mathematical Sciences

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix

(2011) Lin Lin et al.   ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

(2011) Lin Lin et al.   JOURNAL OF COMPUTATIONAL PHYSICS

A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

(2011) Lin Lin et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions

(2010) Taisuke Ozaki   PHYSICAL REVIEW B

Multidomain decomposition approach to large-scale electronic structure calculations

(2010) K. Varga   PHYSICAL REVIEW B

Pole-Based approximation of the Fermi-Dirac function

(2009) Lin Lin et al.   CHINESE ANNALS OF MATHEMATICS SERIES B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems

(2009) Lin Lin et al.   PHYSICAL REVIEW B

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

An efficient and accurate decomposition of the Fermi operator

(2008) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS