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physics.comp-ph2020
An adaptive planewave method for electronic structure calculations
Beilei Liu, Huajie Chen, Geneviève Dusson +2
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error…
physics.comp-ph2018
A structural modeling approach to solid solutions based on the similar atomic environment
Fuyang Tian, De-Ye Lin, Xingyu Gao +2
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions ba…