## A proximal gradient method for ensemble density functional theory

The ensemble density functional theory is valuable for simulations of metallic systems due to the absence of a gap in the spectrum of the Hamiltonian matrices. Although the widely used self-consistent field iteration method can be extended to solve the minimization of the total energy functional with respect to orthogonality constraints, there is no theoretical … Read more

## A Framework of Constraint Preserving Update Schemes for Optimization on Stiefel Manifold

This paper considers optimization problems on the Stiefel manifold $X^TX=I_p$, where $X\in \mathbb{R}^{n \times p}$ is the variable and $I_p$ is the $p$-by-$p$ identity matrix. A framework of constraint preserving update schemes is proposed by decomposing each feasible point into the range space of $X$ and the null space of $X^T$. While this general framework … Read more

## Adaptive Regularized Self-Consistent Field Iteration with Exact Hessian for Electronic Structure Calculation

The self-consistent field (SCF) iteration has been used ubiquitously for solving the Kohn-Sham (KS) equation or the minimization of the KS total energy functional with respect to orthogonality constraints in electronic structure calculations. Although SCF with heuristics such as charge mixing often works remarkably well on many problems, it is well known that its convergence … Read more