LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
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Summary
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave density‐functional theory output and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry.
- Type
- article
- Published
- 2016-02-24
- Cited by
- 3,005
- References
- 91
- Access
- Open access
- OpenAlex
- https://openalex.org/W2282942319
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:15470841
Keywords
Density functional theory, Wave function, Chemical bond, Plane wave, Projection (relational algebra)
References
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- Physical Metallurgy of Beryllium and Its Alloys
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- A New Approximation Method in the Problem of Many Electrons
- Counterintuitive Orbital Mixing in Semiempirical and ab Initio Molecular Orbital Calculations
- From ultrasoft pseudopotentials to the projector augmented-wave method
- Comput. Mater. Sci.
- Generalized Gradient Approximation Made Simple.
- An Extended Hückel Theory. I. Hydrocarbons
- Analytical Hartree–Fock wave functions for the atoms Cs to Lr
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- An ab initio study of DNA base pair hydrogen bonding: a comparison of plane-wave versus Gaussian-type function methods
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- Revisiting the Si-Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques.
- Tin, The Enabler—Hydrogen Diffusion into Ruthenium
- Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy.
- Spin-glass behavior of Sn0.9Fe3.1N: An experimental and quantum-theoretical study
- Significant Lanthanoid Substitution Effect on the Redox Reactivity of the Oxygen-Storage Material BaYMn2O5+δ
- Nitrogen-Rich Manganese Oxynitrides with Enhanced Catalytic Activity in the Oxygen Reduction Reaction.
- In situ TEM study of deformation-induced crystalline-to-amorphous transition in silicon
- AlM2B2 (M = Cr, Mn, Fe, Co, Ni): a group of nanolaminated materials
- Theoretical study of two-dimensional boron silicide from first-principles
- Metastable Layered Cobalt Chalcogenides from Topochemical Deintercalation.
- Tetrel Bonds in Infinite Molecular Chains by Electronic Structure Theory and Their Role for Crystal Stabilization.
- Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes
- Automated first‐principles mapping for phase‐change materials
- First-principles investigation of the surface properties of fergusonite-type monoclinic BiVO4 photocatalyst
- In Operando Self‐Healing of Perovskite Electrocatalysts: A Case Study of SrCoO3 for the Oxygen Evolution Reaction
- Unerwartete Ge‐Ge‐Kontakte in der zweidimensionalen Phase Ge4Se3Te und Analyse ihres chemischen Ursprungs mittels Energiedichte(DOE)‐Funktion
- Unexpected Ge-Ge Contacts in the Two-Dimensional Ge4 Se3 Te Phase and Analysis of Their Chemical Cause with the Density of Energy (DOE) Function.
- The “electron crystal” behavior in copper chalcogenides Cu2X (X = Se, S)
- CO Dissociation Mechanism on Pd-Doped Fe(100): Comparison with Cu/Fe(100)
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