Proceedings of the National Academy of Sciences of the United States of America, Vol. 114, No. 12 (March 21, 2017), pp. 3050-3055 (6 pages) NiFe oxyhydroxide materials are highly active ...
Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as ...
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