Expand description
Density Functional Theory (DFT) Integration Density Functional Theory (DFT) Integration
This module extends the SCF driver to include Exchange-Correlation Integration. It implements numerical grid evaluation for LDA and GGA. Exact analytical derivatives of the functional expressions are computed using a Rust-native forward-mode automatic differentiation (autodiff) Dual number struct. NO libxc C-bindings are used.
Structs§
- DftIntegrator
- DftIntegrator grid-based integration for the SCF loop
- Dual
- A Dual number for forward-mode automatic differentiation. Evaluates f(x) and f’(x) simultaneously.
Functions§
- lda_
correlation_ vwn - VWN (Vosko-Wilk-Nusair) Local Correlation Functional (Unpolarized)
- lda_
exchange - Local Density Approximation (LDA) Exchange Functional (Dirac / Slater) E_x[rho] = - (3/4) * (3/pi)^(1/3) * int rho(r)^(4/3) dr Returns (Energy Density, Potential)