Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
Published 2023 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
Authors
Keywords
-
Journal
npj Computational Materials
Volume 9, Issue 1, Pages -
Publisher
Springer Science and Business Media LLC
Online
2023-11-04
DOI
10.1038/s41524-023-01146-w
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Database of Wannier tight-binding Hamiltonians using high-throughput density functional theory
- (2021) Kevin F. Garrity et al. Scientific Data
- Importance of intersite Hubbard interactions in β−MnO2 : A first-principles DFT+U+V study
- (2021) Ruchika Mahajan et al. Physical Review Materials
- Quantum ESPRESSO toward the exascale
- (2020) Paolo Giannozzi et al. JOURNAL OF CHEMICAL PHYSICS
- Automated high-throughput Wannierisation
- (2020) Valerio Vitale et al. npj Computational Materials
- Materials Cloud, a platform for open computational science
- (2020) Leopold Talirz et al. Scientific Data
- AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
- (2020) Sebastiaan P. Huber et al. Scientific Data
- Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
- (2020) Martin Uhrin et al. COMPUTATIONAL MATERIALS SCIENCE
- Variational Formulation for Wannier Functions with Entangled Band Structure
- (2019) Anil Damle et al. MULTISCALE MODELING & SIMULATION
- Numerical construction of Wannier functions through homotopy
- (2019) D. Gontier et al. JOURNAL OF MATHEMATICAL PHYSICS
- NOMAD: The FAIR concept for big data-driven materials science
- (2018) Claudia Draxl et al. MRS BULLETIN
- Disentanglement via Entanglement: A Unified Method for Wannier Localization
- (2018) Anil Damle et al. MULTISCALE MODELING & SIMULATION
- 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
- SCDM-k: Localized orbitals for solids via selected columns of the density matrix
- (2017) Anil Damle et al. JOURNAL OF COMPUTATIONAL PHYSICS
- AiiDA: automated interactive infrastructure and database for computational science
- (2016) Giovanni Pizzi et al. COMPUTATIONAL MATERIALS SCIENCE
- 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
- Selectively localized Wannier functions
- (2014) Runzhi Wang et al. PHYSICAL REVIEW B
- Bloch Bundles, Marzari-Vanderbilt Functional and Maximally Localized Wannier Functions
- (2013) Gianluca Panati et al. COMMUNICATIONS IN MATHEMATICAL PHYSICS
- Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
- (2013) James E. Saal et al. JOM
- Symmetry-adapted Wannier functions in the maximal localization procedure
- (2013) R. Sakuma PHYSICAL REVIEW B
- Decay Properties of Spectral Projectors with Applications to Electronic Structure
- (2013) Michele Benzi et al. SIAM REVIEW
- Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
- (2013) Anubhav Jain et al. APL Materials
- AFLOW: An automatic framework for high-throughput materials discovery
- (2012) Stefano Curtarolo et al. COMPUTATIONAL MATERIALS SCIENCE
- Wannier-based calculation of the orbital magnetization in crystals
- (2012) M. G. Lopez et al. PHYSICAL REVIEW B
- Maximally localized Wannier functions: Theory and applications
- (2012) Nicola Marzari et al. REVIEWS OF MODERN PHYSICS
- VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data
- (2011) Koichi Momma et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish 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