All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
All-electron periodic
G0W0
implementation with numerical atomic orbital basis functions: Algorithm and benchmarks
Authors
Keywords
-
Journal
Physical Review Materials
Volume 5, Issue 1, Pages -
Publisher
American Physical Society (APS)
Online
2021-01-29
DOI
10.1103/physrevmaterials.5.013807
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems
- (2021) Tianyu Zhu et al. Journal of Chemical Theory and Computation
- Reproducibility in G0W0 calculations for solids
- (2020) Tonatiuh Rangel et al. COMPUTER PHYSICS COMMUNICATIONS
- All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals
- (2020) Chi Liu et al. JOURNAL OF CHEMICAL PHYSICS
- Density-Based Basis-Set Incompleteness Correction for GW Methods
- (2020) Pierre-François Loos et al. Journal of Chemical Theory and Computation
- Temperature-dependent band gaps in several semiconductors: from the role of electron-phonon renormalization
- (2020) Yiming Zhang et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
- (2019) Dorothea Golze et al. Frontiers in Chemistry
- Finite temperature optoelectronic properties of BAs from first principles
- (2019) Ivona Bravić et al. Physical Review Materials
- On the Relation Between Equation-of-Motion Coupled-Cluster Theory and the GW Approximation
- (2018) Malte F. Lange et al. Journal of Chemical Theory and Computation
- Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors
- (2018) Zhi-Hao Cui et al. Journal of Physical Chemistry Letters
- Toward GW Calculations on Thousands of Atoms
- (2018) Jan Wilhelm et al. Journal of Physical Chemistry Letters
- Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis
- (2018) Dorothea Golze et al. Journal of Chemical Theory and Computation
- Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
- (2018) Igor Ying Zhang et al. NEW JOURNAL OF PHYSICS
- On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability
- (2017) Lukas N. Wirz et al. Journal of Chemical Theory and Computation
- GW100: A Plane Wave Perspective for Small Molecules
- (2017) Emanuele Maggio et al. Journal of Chemical Theory and Computation
- The Elephant in the Room of Density Functional Theory Calculations
- (2017) Stig Rune Jensen et al. Journal of Physical Chemistry Letters
- Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
- (2017) Jiangang He et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
- (2017) William P. Huhn et al. PHYSICAL REVIEW MATERIALS
- Large-scale ab initio simulations based on systematically improvable atomic basis
- (2016) Pengfei Li et al. COMPUTATIONAL MATERIALS SCIENCE
- Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
- (2016) Joseph W. Knight et al. Journal of Chemical Theory and Computation
- Reproducibility in density functional theory calculations of solids
- (2016) K. Lejaeghere et al. SCIENCE
- Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
- (2015) Sergey V. Levchenko et al. COMPUTER PHYSICS COMMUNICATIONS
- All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
- (2015) Franz Knuth et al. COMPUTER PHYSICS COMMUNICATIONS
- Large Scale GW Calculations
- (2015) Marco Govoni et al. Journal of Chemical Theory and Computation
- GW100: Benchmarking G0W0 for Molecular Systems
- (2015) Michiel J. van Setten et al. Journal of Chemical Theory and Computation
- Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
- (2015) Arvid Conrad Ihrig et al. NEW JOURNAL OF PHYSICS
- Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy
- (2015) Markus Betzinger et al. PHYSICAL REVIEW B
- Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure
- (2015) G. Antonius et al. PHYSICAL REVIEW B
- Calculating NMR chemical shifts using the augmented plane-wave method
- (2014) Robert Laskowski et al. PHYSICAL REVIEW B
- PredictiveGWcalculations using plane waves and pseudopotentials
- (2014) Jiří Klimeš et al. PHYSICAL REVIEW B
- Attractive electron-electron interactions within robust local fitting approximations
- (2013) Patrick Merlot et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar
- (2013) Igor Ying Zhang et al. NEW JOURNAL OF PHYSICS
- Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO
- (2013) Markus Betzinger et al. PHYSICAL REVIEW B
- Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
- (2013) Falco Hüser et al. PHYSICAL REVIEW B
- Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems
- (2013) Ravishankar Sundararaman et al. PHYSICAL REVIEW B
- GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
- (2013) T. Anh Pham et al. PHYSICAL REVIEW B
- Self-consistentGW: All-electron implementation with localized basis functions
- (2013) Fabio Caruso et al. PHYSICAL REVIEW B
- FHI-gap: A code based on the all-electron augmented plane wave method
- (2012) Hong Jiang et al. COMPUTER PHYSICS COMMUNICATIONS
- Benchmarking the Starting Points of the GW Approximation for Molecules
- (2012) Fabien Bruneval et al. Journal of Chemical Theory and Computation
- The GW-Method for Quantum Chemistry Applications: Theory and Implementation
- (2012) M. J. van Setten et al. Journal of Chemical Theory and Computation
- Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory
- (2012) Carina Faber et al. JOURNAL OF MATERIALS SCIENCE
- Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions
- (2012) Xinguo Ren et al. NEW JOURNAL OF PHYSICS
- Electronic structure of Pu and Am metals by self-consistent relativisticGWmethod
- (2012) Andrey Kutepov et al. PHYSICAL REVIEW B
- Benchmark ofGWmethods for azabenzenes
- (2012) Noa Marom et al. PHYSICAL REVIEW B
- Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
- (2012) Markus Betzinger et al. PHYSICAL REVIEW B
- Unified description of ground and excited states of finite systems: The self-consistentGWapproach
- (2012) F. Caruso et al. PHYSICAL REVIEW B
- BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
- (2011) Jack Deslippe et al. COMPUTER PHYSICS COMMUNICATIONS
- An O(N3) implementation of Hedin's GW approximation for molecules
- (2011) D. Foerster et al. JOURNAL OF CHEMICAL PHYSICS
- G0W0band gap of ZnO: Effects of plasmon-pole models
- (2011) M. Stankovski et al. PHYSICAL REVIEW B
- First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
- (2011) X. Blase et al. PHYSICAL REVIEW B
- All-electronGWmethods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules
- (2011) San-Huang Ke PHYSICAL REVIEW B
- Density-based mixing parameter for hybrid functionals
- (2011) Miguel A. L. Marques et al. PHYSICAL REVIEW B
- Band convergence and linearization error correction of all-electronGWcalculations: The extreme case of zinc oxide
- (2011) Christoph Friedrich et al. PHYSICAL REVIEW B
- Fully self-consistent GW calculations for molecules
- (2010) C. Rostgaard et al. PHYSICAL REVIEW B
- Efficient implementation of theGWapproximation within the all-electron FLAPW method
- (2010) Christoph Friedrich et al. PHYSICAL REVIEW B
- Quasiparticle Band Gap of ZnO: High Accuracy from the ConventionalG0W0Approach
- (2010) Bi-Ching Shih et al. PHYSICAL REVIEW LETTERS
- Plato: A localised orbital based density functional theory code
- (2009) S.D. Kenny et al. COMPUTER PHYSICS COMMUNICATIONS
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- Spanning the Hilbert space with an even tempered Gaussian basis set
- (2009) Ira Cherkes et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Efficient integration for all-electron electronic structure calculation using numeric basis functions
- (2009) V. Havu et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Band structure calculations based on screened Fock exchange method
- (2008) Tomomi Shimazaki et al. CHEMICAL PHYSICS LETTERS
- Efficient calculation of the Coulomb matrix and its expansion around within the FLAPW method
- (2008) Christoph Friedrich et al. COMPUTER PHYSICS COMMUNICATIONS
- AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems
- (2008) Fabien Bruneval et al. PHYSICAL REVIEW B
- Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential
- (2008) James Spencer et al. PHYSICAL REVIEW B
- Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors
- (2008) Ricardo Gómez-Abal et al. PHYSICAL REVIEW LETTERS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now