Pseudopotentials periodic table: From H to Pu
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- Type
- article
- Published
- 2014-12-01
- Cited by
- 1,842
- References
- 46
- OpenAlex
- https://openalex.org/W2051427315
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:97945216
Keywords
Actinide, Periodic table, Lattice constant, Lanthanide, Relativistic quantum chemistry
References
- Understanding the valency of rare earths from first-principles theory
- Electronic structure of francium
- Projector augmented-wave method.
- Calculated bulk properties of the actinide metals
- From ultrasoft pseudopotentials to the projector augmented-wave method
- Generalized Gradient Approximation Made Simple.
- Ultrasoft pseudopotentials and projector augmented-wave data sets: application to diatomic molecules
- Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
- Analysis of separable potentials.
- COHESIVE PROPERTIES OF THE LANTHANIDES : EFFECT OF GENERALIZED GRADIENT CORRECTIONS AND CRYSTAL STRUCTURE
- Pseudopotentials that work: From H to Pu
- Efficient quantum chemical valence-only treatments of lanthanide and actinide systems
- Electronic properties of f-electron metals using the generalized gradient approximation.
- A local exchange-correlation potential for the spin polarized case. i
- New Method for Calculating Wave Functions in Crystals and Molecules
- Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
- Lattice stability of aluminum-rare earth binary systems: A first-principles approach
- Implementation and performance of the frequency-dependent GW method within the PAW framework
- The ab initio ground state properties and magnetic structure of plutonium
- Nonlinear ionic pseudopotentials in spin-density-functional calculations
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- Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt.
- Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te).
- Electronic structure of reconstructed Au(111) studied with density functional theory
- Mg Desolvation and Intercalation Mechanism at the Mo6S8 Chevrel Phase Surface
- Optimization algorithm for the generation of ONCV pseudopotentials
- Clean Ir(111) and Pt(111) electronic surface states: A first-principle fully relativistic investigation
- Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.
- The electronic structure of iridium and its oxides
- Ferroelectric polarization driven optical absorption and charge carrier transport in CH3NH3PbI3/TiO2-based photovoltaic cells
- First-principles study of crystal and electronic structure of rare-earth cobaltites
- Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods
- Accurate tight-binding Hamiltonians for two-dimensional and layered materials
- Band parameters and hybridization in 2D semiconductor heterostructures from photoemission spectroscopy
- Application of the bond valence method in the non-isovalent semiconductor alloy (GaN)1−x(ZnO)x
- Rhenium monoselenide: An investigation by density functional theory
- Tunable Optical Properties and Charge Separation in CH3NH3Sn(x)Pb(1-x)I3/TiO2-Based Planar Perovskites Cells.
- Layer-by-layer design of nanostructured thermoelectrics: First-principles study of ZnO: Organic superlattices fabricated by ALD/MLD
- Atomistic Texture of Amorphous Manganese Oxides for Electrochemical Water Splitting Revealed by Ab Initio Calculations Combined with X-ray Spectroscopy.
- Reproducibility in density functional theory calculations of solids
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