A Proximal Gradient Method for Ensemble Density Functional Theory

来源 :第八届工业与应用数学国际大会 | 被引量 : 0次 | 上传用户:congyuantao
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  We present a proximal gradient method to solve the ensemble density functional theory(EDFT)model for electronic structure calculations.The EDFT model is especially well suited for metallic systems.It can be cast as a matrix optimization problem with orthogonality constraints.Our algorithm uses an equivalent reformulation of the EDFT model.Convergence to stationary points is established.Numerical results show that this method can outperform the well-known self-consistent field iteration on many metallic systems.
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