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sail-sg / d4ft

A JAX library for Density Functional Theory.
Apache License 2.0
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Better convergences for complex basis set / XC #15

Open Szkered opened 1 year ago

Szkered commented 1 year ago

Currently, the direct optimization has trouble converging for complex basis sets (e.g. 6-31g) and XC (e.g. PBE). There are a few ideas to try out

  1. Do one step second order optimization after running the first order optimizer for some number of steps
  2. The final diagonalization might help as well https://github.com/sail-sg/d4ft/issues/11
JasonLeeJSL commented 1 year ago

Possible TODO:

  1. Improve Structure
  2. Different Method Combination
  3. Customize optimization method
  4. Loss landscape visualization