In solid-state physics and theoretical chemistry the term “first-principles method” is widely used to refer to simulation techniques that are predictive and not depending on any experimental data beyond a few fundamental constants (electron mass, Plank constant, …). We use the term “second-principles” to refer to methods that are first-principles-based both in their formulation and in the way the information needed to use them is obtained. In this way they are predictive and clearly separated from well-known semi-empirical methods.

We have developed a method denominated Second-Principles Density-Functional-Theory (SPDFT) and implemented it in our own code called Second-principles Computational Approach for Lattice and Electrons or SCALE-UP for short.

• Allows very large simulations including tens or hundreds of thousands of atoms
• Systematically improvable accuracy, converging to that of the underlying DFT method
• Material-based (instead of atom-based
• Modest computational platform
• Operative conditions (temperature and fields)

This web page was built to provide an overview of the method, the science done with it and distribute SCALE-UP.

 

We hope you enjoy it!