Abstract
The CASTEP code for first principles electronic structure calculations will be described. A brief, nontechnical overview will be given and some of the features and capabilities highlighted. Some features which are unique to CASTEP will be described and near-future development plans outlined.
To download the article click on the following link:
https://www.researchgate.net/publication/33043007_First_principles_methods_using_CASTEP
http://www.tcm.phy.cam.ac.uk/castep/papers/ZKristallogr_2005.pdf
Ticker
6/recent/ticker-posts
First principles methods using CASTEP
Abderrahmane Al jazairi
13:32
Matthew SegallPopular Posts
Categories
- Ab initio Methods 1
- Actinide compounds 1
- Alloying qnd Doping 152
- Anistropic Effect 1
- Antiferromagnetic Properties 30
- Atoms and Molecules 3
- Binary compounds 10
- Castep code 3
- Ceramic Compounds 1
- Chalcogenides 66
- Charge-Transfer and Mott-Hubbard Insulators 15
- chemical calculations 10
- Chemical Properties 50
- Chemistry 7
- Collected Papers 1
- Composition Effect 1
- Correlated Systems 10
- Correlation-Exchange Functionals 31
- Correlation-Exchange Interactions 31
- Coupling Effect 2
- Crystal Chemistry 16
- Crystal Structures 7
- Crystallographic Structures 1
- Cubic Structures 125
- Cubic-Hexagonal Transition 8
- Cubic-Tetragonal Transition 2
- Defect Structures 3
- Density Functional Theory 11
- DFT+DMFT 9
- DFT+EECE 1
- DFT+U 85
- Distortion Effect 19
- DMFT Method 3
- Elastic Properties 113
- Electric and Magnetic Fields Effect 1
- Electric Propertie 24
- Electron-Phonon Coupling 2
- Electronic Properties 305
- Elements 24
- Exchange Constants Calculation 6
- Experimental works 122
- Ferrimagnetic Properties 2
- Ferroelectric materials 4
- Fixed Spin Moment Calculations 1
- FLEUR 1
- Green's Function Method 1
- GW Method 2
- Half-Metallic componuds 15
- Hartree-Fock Method 7
- Hexagonal Structures 73
- Hybrid Functionals 21
- Hyperfine Fields 1
- Insulators 1
- Interfaced Code 1
- Intermetallic Compounds 6
- Interstitial Compounds 2
- KKR Method 3
- Lapw Method 2
- LCAO Method 2
- LMTO method 3
- Magnetic Anisotropy 1
- Magnetic interaction 22
- Magnetic Orderings 34
- Magnetic Properties 293
- Magnetic Stability 4
- Magnetic Structures 59
- Magnetism Theories 2
- Magneto-Structural Effects 4
- Magnetoelastic Coupling 2
- MAX Phases 4
- mBJ method 35
- mBJ+U Method 1
- Mechanical Properties 58
- Metals 2
- Molecular Dynamics Method 3
- Monoclinic structures 9
- Monte Carlo Method 5
- Non Bulk Structures 40
- Non Collinear Magnetism 2
- Non Stoichiometric Structures 2
- Non-Stochiometric Composition 4
- Optical Properties 90
- Orthorhombic Structures 36
- Oxides 16
- P State Magnetism 2
- Perovskite Materials 1
- Phase Transitions 170
- Phonon Properties 26
- Pnictides 6
- Polarization Properties 1
- Polycrystalline Aggregates 3
- Polymorphism 1
- Pressure and Temperature Effect 135
- Quaternary compounds 13
- Rare-earth Metals and Compounds 24
- Relativistic Effects 2
- Rhombohedral Structures 3
- Self-Interaction Correction 1
- Siesta Code 1
- Slater's Version of HF Theory 1
- Spanish Articles 1
- Spectral Properties 12
- Spin Density Wave 1
- Spin Reorientation 6
- Spin-Orbit Coupling 20
- Stability 5
- Structural Distorsion 4
- Structural Prediction 16
- Structural Properties 216
- Structural Stability 11
- Superconducting Materials 15
- Ternary Compounds 44
- Tetragonal Structures 26
- Theories 29
- Theories and Models 17
- Thermal Properties 28
- Thermodynamic Properties 88
- Thermoelectric Properties 16
- Transition Metal Compounds 442
- Transition metal Elements 19
- Transport Properties 9
- VASP 2
- Wien2k Code 15
0 Comments