Ab-Initio Electronic Structure Methods

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Mostrando 11 - 20 resultados de 23

2020

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
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

Journal of Chemical Theory and Computation

S. Mohr, M. Masella, L. E. Ratcliff, and L. Genovese
Challenges in large scale quantum mechanical calculations

Wiley Interdisciplinary Reviews: Computational Molecular Science

L. E. Ratcliff, S. Mohr, G. Huhs, T. Deutsch, M. Masella, and L. Genovese

2016

Towards a Common Format for Computational Materials Science Data

Psi-k Scientific Highlight Of The Month

L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. Oliveira, and M. Scheffler

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