Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids
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Summary
A novel computational technique is proposed by transferring the PW/PAW wavefunctions to a properly chosen local basis using analytically derived expressions that recovers the total and projected electronic DOS with a high degree of confidence, and yields a realistic chemical‐bonding picture in the framework of the projected COHP method.
- Type
- article
- Published
- 2013-11-05
- Cited by
- 1,523
- References
- 73
- OpenAlex
- https://openalex.org/W24022911
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:14177982
Keywords
Style (visual arts), Psychology, Mathematics education, Pedagogy, Medical education
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- CHAINS OF TRANS‐EDGE‐SHARING MOLYBDENUM OCTAHEDRA: METAL‐METAL BONDING IN EXTENDED SYSTEMS
- Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems.
- Band structure engineering of graphene by strain: First-principles calculations
- Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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- A Unified Formula for the Fourier Transform of Slater-Type Orbitals
- SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
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- Revisiting the Si-Te System: SiTe2 Finally Found by Means of Experimental and Quantum-Chemical Techniques.
- Zintl Ions within Framework Channels: The Complex Structure and Low-Temperature Transport Properties of Na4Ge13.
- Compositional dependence of structures of NiTi martensite from first principles
- First-principles investigation of the activation of CO2 molecule on TM/Cu (TM=Fe, Co and Ni) surface alloys
- Al3Pd2, a novel intermetallic compound: A first-principles study
- Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study
- Ab initio investigation of phase change materials : structural, electronic and kinetic properties
- Interfacial chemical bonding between carbon nanotube and aluminum substrate modulated by alloying elements
- Importance of coordination number and bond length in titanium revealed by electronic structure investigations
- Synthese, Struktur und Eigenschaften von SrC(NH)3, einem stickstoffbasierten Carbonatanalogon mit Trinacriamotiv
- High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening
- A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems.
- Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.
- New quaternary arsenide oxides with square planar coordination of gold(I) - structure, (197)Au Mössbauer spectroscopic, XANES and XPS characterization of Nd10Au3As8O10 and Sm10Au3As8O10.
- Equation of state and electronic properties of EuVO4: A high-pressure experimental and computational study
- Revisiting Ir(CO)3Cl
- A chemical link between Ge–Sb–Te and In–Sb–Te phase-change materials
- Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications
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