SimpleDFT

Official Resources

• Repository: Included in eminus repo / PyPI
• License: Apache License 2.0

Overview

SimpleDFT is a minimalist implementation of plane-wave Density Functional Theory in Python. It serves as the pedagogical prototype for the larger eminus project. It is stripped down to the absolute essentials to demonstrate the logic of a DFT code in the fewest possible lines of readable Python.

Scientific domain: Education Target user community: Absolute beginners to DFT implementation

Key Features

• Minimalism: Focus on code brevity and clarity.
• Basis: Plane-waves.
• Potentials: GTH Pseudopotentials.
• Potentials: GTH Pseudopotentials.
• Dependency: Only NumPy.

Theoretical Methods

• Basis: Plane-wave expansion.
• Algorithm: Direct minimization or simple SCF mixing.
• Grid: Uniform real-space grid for dual-space operations.

Computational Cost

• High: Not optimized for speed; purely for demonstration.
• Scaling: Limited to tiny systems (1-10 atoms) due to $O(N^3)$ diagonalization in pure Python.

Best Practices

• Do not use for production: This code is strictly for understanding the internal mechanics of a DFT code.
• Compare: Run alongside eminus or standard literature values to verify understanding.

Usage

• primarily used as a learning resource to read alongside DFT textbooks.
• Can run simple atoms (He/H) and small molecules.

Relation to eminus

• eminus is the production-ready(er) version with features and optimizations. SimpleDFT is the "skeleton" version.

Verification

Community and Support

• Source: Part of the eminus ecosystem.
• Support: via eminus GitHub issues.

Verification & Sources

Primary sources:

1. eminus Repository
2. PyPI: https://pypi.org/project/SimpleDFT/

Confidence: VERIFIED - Exists as a teaching aid.

Verification status: ✅ VERIFIED

• Existence: CONFIRMED
• Domain: Education
• Key Feature: 100% Python