标题
Automated high-throughput Wannierisation
作者
关键词
-
出版物
npj Computational Materials
Volume 6, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2020-06-01
DOI
10.1038/s41524-020-0312-y
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Variational Formulation for Wannier Functions with Entangled Band Structure
- (2019) Anil Damle et al. MULTISCALE MODELING & SIMULATION
- Discovering two-dimensional topological insulators from high-throughput computations
- (2019) Thomas Olsen et al. PHYSICAL REVIEW MATERIALS
- Design and exploration of semiconductors from first principles: A review of recent advances
- (2018) Fumiyasu Oba et al. Applied Physics Express
- The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table
- (2018) M.J. van Setten et al. COMPUTER PHYSICS COMMUNICATIONS
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
- (2018) Nicolas Mounet et al. Nature Nanotechnology
- What can one learn about material structure given a single first-principles calculation?
- (2018) Nicholas Rajen et al. PHYSICAL REVIEW MATERIALS
- Disentanglement via Entanglement: A Unified Method for Wannier Localization
- (2018) Anil Damle et al. MULTISCALE MODELING & SIMULATION
- High-Throughput Screening and Automated Processing toward Novel Topological Insulators
- (2018) Zeying Zhang et al. Journal of Physical Chemistry Letters
- Precision and efficiency in solid-state pseudopotential calculations
- (2018) Gianluca Prandini et al. npj Computational Materials
- Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
- (2018) Dominik Gresch et al. PHYSICAL REVIEW MATERIALS
- AiiDA: automated interactive infrastructure and database for computational science
- (2016) Giovanni Pizzi et al. COMPUTATIONAL MATERIALS SCIENCE
- The frontiers and the challenges
- (2016) Nicola Marzari NATURE MATERIALS
- Optimization algorithm for the generation of ONCV pseudopotentials
- (2015) Martin Schlipf et al. COMPUTER PHYSICS COMMUNICATIONS
- Compressed Representation of Kohn–Sham Orbitals via Selected Columns of the Density Matrix
- (2015) Anil Damle et al. Journal of Chemical Theory and Computation
- Automated construction of maximally localized Wannier functions: Optimized projection functions method
- (2015) Jamal I. Mustafa et al. PHYSICAL REVIEW B
- Ab initiotight-binding Hamiltonian for transition metal dichalcogenides
- (2015) Shiang Fang et al. PHYSICAL REVIEW B
- Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La–Lu)
- (2014) M. Topsakal et al. COMPUTATIONAL MATERIALS SCIENCE
- Pseudopotentials periodic table: From H to Pu
- (2014) Andrea Dal Corso COMPUTATIONAL MATERIALS SCIENCE
- An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
- (2014) Arash A. Mostofi et al. COMPUTER PHYSICS COMMUNICATIONS
- Bloch Bundles, Marzari-Vanderbilt Functional and Maximally Localized Wannier Functions
- (2013) Gianluca Panati et al. COMMUNICATIONS IN MATHEMATICAL PHYSICS
- Pseudopotentials for high-throughput DFT calculations
- (2013) Kevin F. Garrity et al. COMPUTATIONAL MATERIALS SCIENCE
- The high-throughput highway to computational materials design
- (2013) Stefano Curtarolo et al. NATURE MATERIALS
- Effective and accurate representation of extended Bloch states on finite Hilbert spaces
- (2013) Luis A. Agapito et al. PHYSICAL REVIEW B
- Optimized norm-conserving Vanderbilt pseudopotentials
- (2013) D. R. Hamann PHYSICAL REVIEW B
- Decay Properties of Spectral Projectors with Applications to Electronic Structure
- (2013) Michele Benzi et al. SIAM REVIEW
- Maximally localized Wannier functions: Theory and applications
- (2012) Nicola Marzari et al. REVIEWS OF MODERN PHYSICS
- Bloch-state-based interpolation: An efficient generalization of the Shirley approach to interpolating electronic structure
- (2009) David Prendergast et al. PHYSICAL REVIEW B
- Quasiatomic orbitals forab initiotight-binding analysis
- (2008) Xiaofeng Qian et al. PHYSICAL REVIEW B
- wannier90: A tool for obtaining maximally-localised Wannier functions
- (2007) Arash A. Mostofi et al. COMPUTER PHYSICS COMMUNICATIONS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More