- First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4
2014/01/22 by A. Beltrán, Lourdes Gracia, E. Longo +1 · 1 citation
Materials Science · Physics and Astronomy · Engineering · Chemistry · #Heusler alloys: electronic and magnetic properties #Advanced Condensed Matter Physics #Gas Sensing Nanomaterials and Sensors #Tetragonal crystal system #Orthorhombic crystal system #Spinel #Phase diagram #Electronic structure #Electronic band structure #Density functional theory #Density of states #Local-density approximation #Materials science #Condensed matter physics #Chemistry #Thermodynamics #Crystal structure #Phase (matter) #Crystallography #Computational chemistry #Physics #Metallurgy
- Density functional theory and the band gap problem
2009/06/19 by John P. Perdew · 44 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Band gap #Condensed matter physics #Context (archaeology) #Density functional theory #Discontinuity (linguistics) #Electronic and Structural Properties of Oxides #Electronic band structure #Ground state #Hybrid functional #Kohn–Sham equations #Local-density approximation #Mathematical analysis #Mathematics #Orbital-free density functional theory #Physics #Quantum mechanics #Statistical physics #Thermal Expansion and Ionic Conductivity #Wave function
- Electronic structure calculations using dynamical mean field theory
2007/11/01 by K. Held, Karsten Held · 28 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Condensed matter physics #Density functional theory #Dynamical mean field theory #Electron #Electronic structure #Local-density approximation #Magnetic and transport properties of perovskites and related materials #Mott insulator #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Statistical physics #Strongly correlated material
- First principles study of the electronic and geometric structure of Cu(532)
2005/11/30 by Faisal Mehmood, Abdelkader Kara, Talat S. Rahman · 1 citation
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Amplitude #Atom (system on chip) #Atomic physics #Brillouin zone #Charge density #Chemical and Physical Properties of Materials #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Geometry #Local-density approximation #Molecular physics #Physics #Quantum mechanics #Relaxation (psychology) #Surface (topology) #Symmetry (geometry) #Valence (chemistry) #cond-mat.mtrl-sci #cond-mat.other #nanoparticles nucleation surface interactions
- Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
2005/08/08 by John P. Perdew, Adrienn Ruzsinszky, Jianmin Tao +3 · 5 citations
Physics and Astronomy · Materials Science · Chemical Engineering · Mathematics · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Catalysis and Oxidation Reactions #Constraint (computer-aided design) #Hybrid functional #Density functional theory #Gaussian #Limit (mathematics) #Local-density approximation #Statistical physics #Mathematics #Physics #Computer science #Applied mathematics #Quantum mechanics #Mathematical analysis #Geometry
- Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities
2005/08/08 by Yong Jiang, James B. Adams, Mark van Schilfgaarde · 9 citations
Chemistry · Materials Science · #Atomic physics #Catalytic Processes in Materials Science #Chemistry #Computational chemistry #Coulomb #Density functional theory #Electron #Electronic and Structural Properties of Oxides #Electronic structure #Hybrid functional #Local-density approximation #Materials science #Oxygen #Partial pressure #Physical chemistry #Physics #Radioactive element chemistry and processing #Stoichiometry
- DFT calculations of solids with LAPW and WIEN2k
2003/07/22 by Karlheinz Schwarz · 13 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Boundary value problem #Chemistry #Computational chemistry #Condensed matter physics #Crystal structure #Crystallography #Density functional theory #Electronic structure #Inorganic Chemistry and Materials #Inorganic Fluorides and Related Compounds #Local-density approximation #Periodic boundary conditions #Physics #Plane wave #Quantum mechanics #Relaxation (psychology) #WIEN2k
- Electronic structure calculations of solids using the WIEN2k package for material sciences
2002/08/01 by K. Schwarz, Karlheinz Schwarz, Peter Blaha +3 · 47 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Applied mathematics #Atomic orbital #Basis (linear algebra) #Chemistry #Code (set theory) #Computational chemistry #Computer science #Density functional theory #Electronic structure #Geometry #Heusler alloys: electronic and magnetic properties #Inorganic Chemistry and Materials #Kohn–Sham equations #Linearization #Local-density approximation #Mathematics #Nonlinear system #Physics #Plane (geometry) #Plane wave #Quantum mechanics #WIEN2k
- Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2
1998/11/01 by P. Ravindran, Lars Fast, P. A. Korzhavyi +7 · 38 citations
Chemistry · Engineering · Materials Science · Mathematics · Physics and Astronomy · #Anisotropy #Boron and Carbon Nanomaterials Research #Bulk modulus #Chemistry #Composite material #Condensed matter physics #Crystal structure #Crystallography #Debye model #Elastic modulus #Electronic structure #Intermetallics and Advanced Alloy Properties #Local-density approximation #Materials science #Mathematics #Optics #Orthorhombic crystal system #Physics #Poisson distribution #Poisson's ratio #Semiconductor materials and interfaces #Shear modulus
- On-top pair-density interpretation of spin density functional theory, with applications to magnetism
1997/01/01 by John P. Perdew, Matthias Ernzerhof, Kieron Burke +1 · 4 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Antiferromagnetism #Chemistry #Condensed matter physics #Density functional theory #Electron #Ferromagnetism #Interpretation (philosophy) #Local-density approximation #Magnetic field #Magnetic moment #Magnetism #Magnetization #Physics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Spin (aerodynamics) #Spin density #Thermodynamics
- Spectral function for finite nuclei in the local-density approximation
1994/10/10 by D. Van Neck, Dimitri Van Neck, A. E. L. Dieperink +2 · 1 citation
Physics and Astronomy · #Atomic physics #Condensed matter physics #Density functional theory #Function (biology) #High-Energy Particle Collisions Research #Light cone #Local-density approximation #Momentum (technical analysis) #Nuclear matter #Nuclear physics research studies #Nucleon #Physics #Quantum Chromodynamics and Particle Interactions #Quantum electrodynamics #Quantum mechanics #Quasiparticle #Spectral function #Spectral line #Statistical physics #Valence (chemistry) #nucl-th
- Beyond the local-density approximation in calculations of ground-state electronic properties
1983/08/15 by David C. Langreth, Michael J. Mehl · 3 citations
Physics and Astronomy · Mathematics · #Advanced Chemical Physics Studies #Quantum and electron transport phenomena #Physics of Superconductivity and Magnetism #Local-density approximation #Planar #Physics #Ground state #Correlation #Approximation error #Order (exchange) #Quantum mechanics #Atomic physics #Density functional theory #Statistical physics #Mathematics #Applied mathematics #Geometry