An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
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all-electron calculationsdensity functional theoryorthogonalization-freescalabilitytotal energy minimization
NLS equations (nonlinear Schrödinger equations) (35Q55) PDE constrained optimization (numerical aspects) (49M41) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) Numerical bifurcation problems (65P30) Parallel numerical computation (65Y05) Computational density functional analysis in statistical mechanics (82M36) Large-scale problems in mathematical programming (90C06)
Abstract: All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and total energy minimization problem pursue orthogonal solutions. Most existing algorithms for solving these two models invoke orthogonalization process either explicitly or implicitly in each iteration. Their efficiency suffers from this process in view of its cubic complexity and low parallel scalability in terms of the number of electrons for large scale systems. To break through this bottleneck, we propose an orthogonalization-free algorithm framework based on the total energy minimization problem. It is shown that the desired orthogonality can be gradually achieved without invoking orthogonalization in each iteration. Moreover, this framework fully consists of Basic Linear Algebra Subprograms (BLAS) operations and thus can be naturally parallelized. The global convergence of the proposed algorithm is established. We also present a precondition technique which can dramatically accelerate the convergence of the algorithm. The numerical experiments on all-electron calculations show the efficiency and high scalability of the proposed algorithm.
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Cited in
(19)- A parallel orbital-updating based optimization method for electronic structure calculations
- ComDMFT: a massively parallel computer package for the electronic structure of correlated-electron systems
- Efficient multi-scale computation of products of orbitals in electronic structure calculations
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