On stabilizing and accelerating SCF using ITP in solving Kohn-Sham equation
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Cites work
- \(h-P\) finite element approximation for full-potential electronic structure calculations
- A Trust Region Direct Constrained Minimization Algorithm for the Kohn–Sham Equation
- Acceleration of the imaginary time method for spectrally computing the stationary states of Gross-Pitaevskii equations
- An h-adaptive finite element solver for the calculations of the electronic structures
- An adaptive FEM with ITP approach for steady Schrödinger equation
- An energy-minimizing mesh for the Schrödinger equation
- Block Locally Optimal Preconditioned Eigenvalue Xolvers (BLOPEX) in Hypre and PETSc
- Bounds on the spectral and maximum norms of the finite element stiffness, flexibility and mass matrices
- Gmsh: a 3-D finite element mesh generator with built-in pre- and post-processing facilities
- Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
- Mathematical models and numerical methods for spinor Bose-Einstein condensates.
- Non-periodic finite-element formulation of Kohn-Sham density functional theory
- Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique
- On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems
- Robustness and Scalability of Algebraic Multigrid
- Solution of time-independent Schrödinger equation by the imaginary time propagation method
- Symmetric Gaussian quadrature formulae for tetrahedronal regions
- The finite element methods for elliptic problems.
- Toward the optimal preconditioned eigensolver: Locally optimal block preconditioned conjugate gradient method
Cited in
(10)- An efficient algorithm for time propagation as applied to linearized augmented plane wave method
- Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham density functional theory
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- An SAV Method for Imaginary Time Gradient Flow Model in Density Functional Theory
- A Linearized Structure-Preserving Numerical Scheme for a Gradient Flow Model of the KohnSham Density Functional Theory
- Improved Self-consistent Field Iteration for Kohn–Sham Density Functional Theory
- A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron KohnSham Model
- An orthonormal gradient flow for computing ground state solution of two-dimensional dipolar fermion gas
- Efficient orbital-wise splitting SAV schemes for the Kohn-Sham gradient flow based model
- Solution of time-independent Schrödinger equation by the imaginary time propagation method
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