Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation AMN Niklasson, P Steneteg, A Odell, N Bock, M Challacombe, ...
The Journal of chemical physics 130, 214109, 2009
147 2009 Unveiling the complex electronic structure of amorphous metal oxides C Århammar, A Pietzsch, N Bock, E Holmström, CM Araujo, J Gråsjö, ...
Proceedings of the National Academy of Sciences 108 (16), 6355-6360, 2011
131 2011 Dimensionality crossover in the induced magnetization of Pd layers M Pärnaste, M Marcellini, E Holmström, N Bock, J Fransson, O Eriksson, ...
Journal of physics: Condensed matter 19 (24), 246213, 2007
53 2007 Higher-order symplectic integration in Born–Oppenheimer molecular dynamics A Odell, A Delin, B Johansson, N Bock, M Challacombe, AMN Niklasson
The Journal of chemical physics 131, 244106, 2009
47 2009 Structure discovery for metallic glasses using stochastic quenching E Holmström, N Bock, T Peery, E Chisolm, R Lizárraga, ...
Physical Review B 82 (2), 024203, 2010
45 2010 Graph-based linear scaling electronic structure theory A Niklasson, SM Mniszewski, CFA Negre, MJ Cawkwell, PJ Swart, ...
The Journal of Chemical Physics 144 (23), 2016
41 2016 An optimized sparse approximate matrix multiply for matrices with decay N Bock, M Challacombe
SIAM Journal on Scientific Computing 35 (1), C72-C98, 2013
36 2013 Efficient parallel linear scaling construction of the density matrix for Born-Oppenheimer molecular dynamics SM Mniszewski, MJ Cawkwell, ME Wall, J Mohd-Yusof, N Bock, ...
J. Chem. Theory Comput., 2015
31 2015 Ab initio method for locating characteristic potential-energy minima of liquids E Holmström, N Bock, TB Peery, R Lizárraga, G De Lorenzi-Venneri, ...
Physical Review E 80 (5), 051111, 2009
31 2009 Recursive inverse factorization EH Rubensson, N Bock, E Holmström, AMN Niklasson
The Journal of chemical physics 128, 104105, 2008
30 2008 Adiabatic and nonadiabatic contributions to the free energy from the electron-phonon interaction for Na, K, Al, and Pb N Bock, DC Wallace, D Coffey
Physical Review B 73 (7), 075114, 2006
28 2006 Non--Adiabatic Contributions to the Free Energy from the Electron--Phonon Interaction for Na, K, Al, and Pb N Bock, D Coffey, DC Wallace
Arxiv preprint cond-mat/0501025, 2005
27 2005 Extended Lagrangian free energy molecular dynamics A Niklasson, P Steneteg, N Bock
The Journal of chemical physics 135 (16), 2011
26 2011 Recursive factorization of the inverse overlap matrix in linear-scaling quantum molecular dynamics simulations CFA Negre, SM Mniszewski, MJ Cawkwell, N Bock, ME Wall, ...
Journal of Chemical Theory and Computation 12 (7), 3063-3073, 2016
25 2016 Liquid-state properties from first-principles density functional theory calculations: Static properties N Bock, E Holmström, TB Peery, R Lizárraga, ED Chisolm, ...
Physical Review B 82 (14), 144101, 2010
23 2010 The basic matrix library (BML) for quantum chemistry N Bock, CFA Negre, SM Mniszewski, J Mohd-Yusof, B Aradi, JL Fattebert, ...
The Journal of Supercomputing 74, 6201-6219, 2018
22 2018 Modularity density of network community divisions E Holmström, N Bock, J Brännlund
Physica D: Nonlinear Phenomena 238 (14), 1161-1167, 2009
22 2009 Nanoscale heterogeneity, premartensitic nucleation, and a new plutonium structure in metastable δ fcc Pu-Ga alloys SD Conradson, N Bock, JM Castro, DR Conradson, LE Cox, W Dmowski, ...
Physical Review B 89 (22), 224102, 2014
20 2014 Intrinsic Nanoscience of δ Pu–Ga Alloys: Local Structure and Speciation, Collective Behavior, Nanoscale Heterogeneity, and Aging Mechanisms SD Conradson, N Bock, JM Castro, DR Conradson, LE Cox, W Dmowski, ...
The Journal of Physical Chemistry C 118 (16), 8541-8563, 2014
14 2014 Solvers for N Bock, M Challacombe, LV Kalé
SIAM Journal on Scientific Computing 38 (1), C1-C21, 2016
12 2016 
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