Ab-Initio Electronic Structure Methods

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Showing 1 - 10 results of 23

2024

The NOMAD mini-apps: A suite of kernels from ab initio electronic structure codes enabling co-design in high-performance computing

Open Research Europe

I. Mas-Magre, R. Grima, J. Ma. Cela, and J. Gutiérrez-Moreno
Ab initio guided atomistic modelling of nanomaterials on exascale high-performance computing platforms

Nano Futures

J. Gutiérrez-Moreno

2023

Anomalous growth of dislocation density in titanium during recovery

Materials Today Communications

I. Ivanov, J. Gutiérrez-Moreno, K. Emurlaev, D. Lazurenko, and I. Bataev

2022

Controlled synthesis of perforated oxide nanosheets with high density nanopores showing superior water purification performance

ACS Applied Materials & Interfaces

Y. Li, J. Gutiérrez-Moreno, Z. Song, D. Liu, M. Wang, A. Ramiere, Z. Feng, J. Q. Niu, T. Sasaki, and X. Cai
Origin of enhanced thermal atomic layer etching of amorphous HfO2

Journal of Vacuum Science & Technology

R. Mullins, J. Gutiérrez-Moreno, and M. Nolan
Lifetime effects and satellites in the photoelectron spectrum of tungsten metal

Physical Review B

C. Kalha, L.E. Ratcliff, J. Gutiérrez-Moreno, S. Mohr, M. J. Mantsinen, N.K. Fernando, P.K.. Thakur, T.L. Lee, H.H. Tseng, T.S. Nunney, J.M. Kahk, J. Lischner, and A. Regoutz

2021

Exceptionally high saturation magnetisation in Eu-doped magnetite stabilised by spin–orbit interaction

Physical Chemistry Chemical Physics

H. Assadi, J. Gutiérrez-Moreno, D. Hanaor, and H. Katayama-Yoshida
Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy

Journal of Applied Physics

C. Kalha, S. Bichelmaier, N. K. Fernando, J. V. Berens, P. K. Thakur, T-L. Lee, J. Gutiérrez-Moreno, S. Mohr, L. E. Ratcliff, M. Reisinger, J. Zechner, M. Nelhiebel, and A. Regoutz

2020

The CECAM electronic structure library and the modular software development paradigm

The CECAM electronic structure library and the modular software development paradigm

M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. García, V. M. García-Suárez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Küçükbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. López-Durán, P. López-Tarifa, M. Lüders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O'Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejeam, D. Tildesley, M. Torrent, and V. Wen-zhe Yu
Siesta: Recent developments and applications

Siesta: Recent developments and applications

A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J.. I. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V.. M. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayor, S. Mohr, P. Ordejón, A. Postnikov, Y. Pouillon, M. Pruneda, R. Robles, D. Sánchez-Portal, J. M. Soler, R. Ullah, V. Wen-zhe Yu, and J. Junquera

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