Linear scaling DFT calculations for large Tungsten systems using an optimized local basis
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- Type
- article
- Published
- 2017-11-29
- Cited by
- 27
- References
- 70
- Access
- Open access
- OpenAlex
- https://openalex.org/W2771587622
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:59582772
Keywords
Scaling, Linear scale, Statistical physics, Density functional theory, Locality
References
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- Inhomogeneous Electron Gas
- Self-consistent first-principles technique with linear scaling.
- O(N) Krylov-subspace method for large-scale ab initio electronic structure calculations
- Direct calculation of electron density in density-functional theory.
- Density-matrix electronic-structure method with linear system-size scaling.
- DECAY PROPERTIES OF THE FINITE-TEMPERATURE DENSITY MATRIX IN METALS
- Coarse-graining Kohn-Sham Density Functional Theory
- Introducing ONETEP: linear-scaling density functional simulations on parallel computers.
- Generalized Gradient Approximation Made Simple.
- Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling.
- Order-N projection method for first-principles computations of electronic quantities and Wannier functions
- Some Recent Advances in Density Matrix Theory
- A variational method for density functional theory calculations on metallic systems with thousands of atoms.
- Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals
- Daubechies wavelets for linear scaling density functional theory.
- Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
- Projected random vectors and the recursion method in the electronic-structure problem.
- Order-N multiple scattering approach to electronic structure calculations.
- Linear system-size scaling methods for electronic-structure calculations.
Cited by
- Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold
- Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite
- The self-consistent quantum-electrostatic problem in strongly non-linear regime
- Discrete discontinuous basis projection method for large-scale electronic structure calculations.
- Wood–Moisture Relationships Studied with Molecular Simulations: Methodological Guidelines
- DFT-FE - A massively parallel adaptive finite-element code for large-scale density functional theory calculations
- ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights.
- Machine learning for interatomic potential models.
- Antimicrobial Metal Nanomaterials: From Passive to Stimuli‐Activated Applications
- 13C NMR Parameters of Disordered Carbons: Atomistic Simulations, DFT Calculations, and Experimental Results
- Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.
- Discovery and design of soft polymeric bio-inspired materials with multiscale simulations and artificial intelligence.
- Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations.
- Nonparametric Local Pseudopotentials with Machine Learning: A Tin Pseudopotential Built Using Gaussian Process Regression.
- Robust mixing in self-consistent linearized augmented planewave calculations
- Atomistic modeling of electrocatalysis: Are we there yet?
- Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory
- Large-scale first-principles quantum transport simulations using plane wave basis set on high performance computing platforms
- Thermal and oxidation stability of TixW1−x diffusion barriers investigated by soft and hard x-ray photoelectron spectroscopy
- Lifetime effects and satellites in the photoelectron spectrum of tungsten metal
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