Ab-Initio Electronic Structure Methods

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2017

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Journal of Chemical Theory and Computation

S. Mohr, M. Masella, L. E. Ratcliff, and L. Genovese
Challenges in large scale quantum mechanical calculations

Wiley Interdisciplinary Reviews: Computational Molecular Science

L. E. Ratcliff, S. Mohr, G. Huhs, T. Deutsch, M. Masella, and L. Genovese

2016

Towards a Common Format for Computational Materials Science Data

Psi-k Scientific Highlight Of The Month

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler

2014

SIESTA-PEXSI: massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization

Journal of Physics: Condensed Matter

L. Lin, A. Garcia, G. Huhs, and C. Yang

2013

Impact of Vacancies on Diffusive and Pseudodiffusive Electronic Transport in Graphene

Crystals

A. Cresti, T. Louvet, F. Ortmann, D. Van Tuan, P. Lenarczyk, G. Huhs, and S. Roche

2011

An efficient implementation of a QM-MM method in SIESTA

An efficient implementation of a QM-MM method in SIESTA

C.F. Sanz-Navarro, R. Grima, A. Garcia, E.A.. Bea, A. Soba, J.M.. Cela, and P. Ordejón

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