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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
18322010
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
3022013
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
2742012
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
2472011
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
1822018
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
942016
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
682014
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
432008
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
372012
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
342011
Density-functional calculation of the shock Hugoniot for diamond
NA Romero, WD Mattson
Physical Review B 76 (21), 214113, 2007
342007
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
Electron-phonon interactions in -derived molecular solids
NA Romero, J Kim, RM Martin
Physical Review B 70 (14), 140504, 2004
172004
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
152015
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
142018
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
142014
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
112012
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
102013
Electronic structures and superconductivity of endohedrally doped solids from first principles
NA Romero, J Kim, RM Martin
Physical Review B 76 (20), 205405, 2007
102007
Combining pseudopotential and all electron density functional theory for the efficient calculation of core spectra using a multiresolution approach
LE Ratcliff, WS Thornton, ÁV Mayagoitia, NA Romero
The Journal of Physical Chemistry A 123 (20), 4465-4474, 2019
62019
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Articles 1–20