Journal
PHYSICAL REVIEW B
Volume 98, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.98.075108
Keywords
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Funding
- U.S. Department of Energy [DE-SC0013847]
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An iterative optimization approach that simultaneously minimizes the energy and optimizes the Lagrange multipliers enforcing desired constraints is presented. The method is tested on previously established benchmark systems and it is proved to be efficient and accurate. The approach can also be efficiently used when the constraint is not a scalar quantity but a spatially varying function such as the charge density distribution.
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