Ab-Initio Electronic Structure Methods

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Showing 11 - 20 results of 26

2021

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
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

L. E. Ratcliff, W. Dawson, G. Fisicaro, D. Caliste, S. Mohr, A. Degomme, B. Videau, V. Cristiglio, M. Stella, M. D'Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
A review of recent progress in thermoelectric materials through computational methods

Materials for Renewable and Sustainable Energy

J. Gutiérrez-Moreno, J. Cao, M. Fronzi, and H. N. M Assadi

2018

Linear scaling DFT calculations for large tungsten systems using an optimized local basis

Nuclear Materials and Energy

S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, and L. Genovese

2017

Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters

Nano Letters

V. Obersteiner, G. Huhs, N. Papior, and E. Zojer
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

npj Computational Materials

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

Journal of Chemical Theory and Computation

S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, and L. Genovese

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