Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory (Q347712): Difference between revisions

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+Analytical Mechanics for Relativity and Quantum Mechanics
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+Spectral pollution and how to avoid it
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+Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
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+Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
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+Thick-restart Lanczos method for electronic structure calculations
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+Electronic structure calculations of solids using the WIEN2k package for material sciences
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+Complex shift and invert strategies for real matrices
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+Pole-based approximation of the Fermi-Dirac function
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+Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems
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+A Jacobi--Davidson Iteration Method for Linear Eigenvalue Problems
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