Git Product home page Git Product logo

dftatom's Introduction

dftatom's People

Contributors

aromanro avatar codacy-badger avatar

Stargazers

 avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar  avatar

Watchers

 avatar  avatar  avatar  avatar

dftatom's Issues

Add ionization

It's not a big deal to be implemented and NIST has results that can be used for comparison.

Improve the accuracy

Get the values closer to the NIST values.
There are various places where this can be improved, for example the distance from where the integration starts can be adjusted (it's different depending on the level but far from perfect), maybe also do a match for derivatives in the meeting point when shooting from both zero and 'infinity'...

Add solver for Dirac

Probably it won't happen, but it's a possible enhancement.

See 'How to build an Atom' and https://arxiv.org/abs/1209.1752
The later describes also how to use a non-uniform grid. It's not a big deal to derive that one, though.

The class for Runge-Kutta solvers can be taken from the ElectricField or the CompLotkaVolterra project.

Implement LSDA

Probably this will not happen soon, but it's reasonably simple to implement.

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    ๐Ÿ–– Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.