Implicit purification for temperature-dependent density matrices
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Abstract: An implicit purification scheme is proposed for calculation of the temperature-dependent, grand canonical single-particle density matrix, given as a Fermi operator expansion in terms of the Hamiltonian. The computational complexity is shown to scale with the logarithm of the polynomial order of the expansion, or equivalently, with the logarithm of the inverse temperature. The system of linear equations that arise in each implicit purification iteration is solved efficiently by a conjugate gradient solver. The scheme is particularly useful in connection with linear scaling electronic structure theory based on sparse matrix algebra. The efficiency of the implicit temperature expansion technique is analyzed and compared to some explicit purification methods for the zero temperature density matrix.
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Cites work
- A Sparse Approximate Inverse Preconditioner for the Conjugate Gradient Method
- Density matrices in \(O(N)\) electronic structure calculations: theory and applications
- Fast spectral projection algorithms for density-matrix computations
- Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later
- On the Number of Nonscalar Multiplications Necessary to Evaluate Polynomials
- Order-N methodologies and their applications
- Rational Iterative Methods for the Matrix Sign Function
- Some Recent Advances in Density Matrix Theory
Cited in
(5)- Density matrices in \(O(N)\) electronic structure calculations: theory and applications
- Controlling errors in recursive Fermi-Dirac operator expansions with applications in electronic structure theory
- The kernel polynomial method
- Temperature-Dependent Pauli Matrix
- Iterative solution of Bloch-type equations: stability conditions and chaotic behavior
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