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Nichols A. Romero
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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J Enkovaara, C Rostgaard, JJ Mortensen, J Chen, M Dułak, L Ferrighi, ...
Journal of Physics: Condensed Matter 22 (25), 253202, 2010
22682010
Elemental: A new framework for distributed memory dense matrix computations
J Poulson, B Marker, RA Van de Geijn, JR Hammond, NA Romero
ACM Transactions on Mathematical Software (TOMS) 39 (2), 13, 2013
3292013
Investigation of catalytic finite-size-effects of platinum metal clusters
L Li, AH Larsen, NA Romero, VA Morozov, C Glinsvad, F Abild-Pedersen, ...
The journal of physical chemistry letters 4 (1), 222-226, 2012
3242012
Finite size effects in chemical bonding: from small clusters to solids
J Kleis, J Greeley, NA Romero, VA Morozov, H Falsig, AH Larsen, J Lu, ...
Catalysis letters 141 (8), 1067-1071, 2011
2902011
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
J Kim, AT Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ...
Journal of Physics: Condensed Matter 30 (19), 195901, 2018
2772018
MADNESS: A multiresolution, adaptive numerical environment for scientific simulation
RJ Harrison, G Beylkin, FA Bischoff, JA Calvin, GI Fann, J Fosso-Tande, ...
SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016
1132016
Application of diffusion Monte Carlo to materials dominated by van der Waals interactions
A Benali, L Shulenburger, NA Romero, J Kim, OA von Lilienfeld
Journal of chemical theory and computation 10 (8), 3417-3422, 2014
762014
Predicting C H/π Interactions with Nonlocal Density Functional Theory
J Hooper, VR Cooper, T Thonhauser, NA Romero, F Zerilli, DC Langreth
ChemPhysChem 9 (6), 891-895, 2008
442008
GPAW-massively parallel electronic structure calculations with Python-based software
J Enkovaara, NA Romero, S Shende, JJ Mortensen
Procedia Computer Science 4, 17-25, 2011
402011
Density-functional calculation of the shock Hugoniot for diamond
NA Romero, WD Mattson
Physical Review B 76 (21), 214113, 2007
372007
Performance characterization of global address space applications: a case study with NWChem
JR Hammond, S Krishnamoorthy, S Shende, NA Romero, AD Malony
Concurrency and Computation: Practice and Experience 24 (2), 135-154, 2012
362012
Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: Diameter- and registration-dependent atomic configurations and electronic …
S Barraza-Lopez, PM Albrecht, NA Romero, K Hess
Journal of applied physics 100 (12), 124304, 2006
222006
Quantum Molecular Dynamics in the Post-Petaflops Era
NA Romero, A Nakano, KM Riley, F Shimojo, RK Kalia, P Vashishta, ...
Computer 48 (11), 33-41, 2015
172015
Electron-phonon interactions in -derived molecular solids
NA Romero, J Kim, RM Martin
Physical Review B 70 (14), 140504, 2004
172004
Structure–Property of Lithium–Sulfur Nanoparticles via Molecular Dynamics Simulation
Y Li, NA Romero, KC Lau
ACS applied materials & interfaces 10 (43), 37575-37585, 2018
152018
Metascalable quantum molecular dynamics simulations of hydrogen-on-demand
K Nomura, RK Kalia, A Nakano, P Vashishta, K Shimamura, F Shimojo, ...
Proceedings of the International Conference for High Performance Computing …, 2014
152014
Argonne applications for the IBM Blue Gene/Q, Mira
S Coghlan, K Kumaran, RM Loy, P Messina, V Morozov, JC Osborn, ...
IBM Journal of Research and Development 57 (1/2), 12: 1-12: 11, 2013
122013
Recent performance improvements to the DFT and TDDFT in GAMESS
ME Lasinski, NA Romero, ST Brown, JP Blaudeau
Journal of computational chemistry 33 (7), 723-731, 2012
122012
Electronic structures and superconductivity of endohedrally doped solids from first principles
NA Romero, J Kim, RM Martin
Physical Review B 76 (20), 205405, 2007
122007
Shift-collapse acceleration of generalized polarizable reactive molecular dynamics for machine learning-assisted computational synthesis of layered materials
K Liu, S Tiwari, C Sheng, A Krishnamoorthy, S Hong, P Rajak, RK Kalia, ...
2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for …, 2018
82018
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