Automated high-throughput Wannierisation

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