Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
نویسندگان
چکیده
منابع مشابه
Locating multiple self-consistent field solutions: an approach inspired by metadynamics.
We propose a method to locate the solutions to the self-consistent field (SCF) equations, using an approach based upon metadynamics. We define a distance function between density matrices. Within an SCF calculation, when a solution is found, a biasing potential based on distance from the solution is added to the energy to avoid reconvergence to the same solution. Multiple solutions can therefor...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2017
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.118.096402