A spectral scheme for Kohn-Sham density functional theory of clusters

Keyphrases

• Kohn-Sham Density Functional Theory 100%
• Spectral Method 100%
• Kohn-Sham Equation 100%
• Convergence Property 100%
• Spectral Scheme 100%
• Electronic Structure 50%
• Parallelization 50%
• Numerical Examples 50%
• Discretized 50%
• Large Systems 50%
• Computational Aspects 50%
• Kohn-Sham 50%
• Cluster Structure 50%
• Eigenstates 50%
• Benchmark Calculations 50%
• Spherical Harmonics 50%
• Point Group Symmetry 50%
• Periodic Systems 50%
• Chebyshev Polynomials 50%
• Molecule Structure 50%
• Efficient Calculation 50%
• Eigenfunction Expansion 50%
• Plane Wave Approximation 50%
• Cluster Electronic Structure 50%
• Polynomial Filter 50%
• Systematic Convergence 50%
• Local Pseudopotential 50%
• Subspace Iteration 50%
• Spherical Bessel Function 50%
• Complete Orthonormal Set 50%
• Block Eigensolvers 50%

Mathematics

• Density Functional 100%
• Spectral Method 100%
• Convergence Property 100%
• Electronic State 100%
• Computational Aspects 50%
• Chebyshev Polynomial 50%
• Parallelization 50%
• Spherical Bessel Function 50%
• Orthonormal Set 50%
• Basis Function 50%
• Spherical Harmonic 50%
• Pseudopotential 50%
• Numerical Example 50%
• Arbitrary Point 50%
• Eigenfunction Expansion 50%
• Eigenvector 50%
• Plane Wave 50%
• Point Group 50%

Engineering

• Convergence Property 100%
• Kohn-Sham Equation 100%
• Electronic State 100%
• Numerical Example 50%
• Basis Function 50%
• Arbitrary Point 50%
• Eigenfunction Expansion 50%
• Eigenvector 50%
• Plane Wave 50%
• Electrostatic Force 50%
• Harmonics 50%
• Bessel Function 50%