The basic matrix library (BML) for quantum chemistry

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

(2017) Stephan Mohr et al.   Journal of Chemical Theory and Computation

Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics Simulations

(2016) Christian F. A. Negre et al.   Journal of Chemical Theory and Computation

Efficient Parallel Linear Scaling Construction of the Density Matrix for Born–Oppenheimer Molecular Dynamics

(2015) S. M. Mniszewski et al.   Journal of Chemical Theory and Computation

Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units

(2014) M. J. Cawkwell et al.   Journal of Chemical Theory and Computation

Best Practices for Scientific Computing

(2014) Greg Wilson et al.   PLOS BIOLOGY

An Optimized Sparse Approximate Matrix Multiply for Matrices with Decay

(2013) Nicolas Bock et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units

(2012) M. J. Cawkwell et al.   Journal of Chemical Theory and Computation

Computational science: ...Error

(2010) Zeeya Merali   NATURE