Preconditioning orbital minimization method for planewave discretization
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Publication:5737751
numerical resultspreconditioningpseudospectral methodHamiltonian operatorsKohn-Sham density functional theoryorbital minimization methodpole expansionsparsifying preconditionerFermi operator projection
Preconditioners for iterative methods (65F08) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Discretization methods and integrators (symplectic, variational, geometric, etc.) for dynamical systems (37M15) Spectral, collocation and related methods for initial value and initial-boundary value problems involving PDEs (65M70)
Abstract: We present an efficient preconditioner for the orbital minimization method when the Hamiltonian is discretized using planewaves (i.e., pseudospectral method). This novel preconditioner is based on an approximate Fermi operator projection by pole expansion, combined with the sparsifying preconditioner to efficiently evaluate the pole expansion for a wide range of Hamiltonian operators. Numerical results validate the performance of the new preconditioner for the orbital minimization method, in particular, the iteration number is reduced to and often only a few iterations are enough for convergence.
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