Kohn-Sham DFT Solver (dft)

Executes headless first-principles Self-Consistent Field (SCF) calculations using Kohn-Sham Density Functional Theory with STO-3G minimal basis sets.

Features

• Exchange-Correlation: Slater X-alpha exchange and Vosko-Wilk-Nusair (VWN) Local Density Approximation (LDA).
• Integral Engine: Analytical 4-center electron repulsion integrals via Boys $F_0$ function.
• Diagnostics: HOMO/LUMO energies, fundamental bandgaps, nuclear repulsion, and kinetic energy breakdown.

Usage

atoma dft [--preset <PRESET>]

Supported presets:

• dihydrogen / h2 (default)
• helium / he
• lithium_hydride / lih

Example Output

============================================================
 Atoma Kohn-Sham Density Functional Theory (DFT) SCF Solver
============================================================
 System Name:          Dihydrogen (H2, R=1.4 Bohr)
 Total Electrons:      2
 Basis Function Count: 2
 Exchange-Correlation: LDA (Slater Exchange + VWN Correlation)
------------------------------------------------------------
 SCF Convergence:      CONVERGED
 Iterations Required:  6
 Total Energy E_tot:   -1.128741 Hartree (-30.7146 eV)
 Nuclear Repulsion:    0.714286 Hartree
 Kinetic Energy:       1.018423 Hartree
 HOMO-LUMO Gap:        14.8210 eV
 Orbital Energies (eV):
   Orbital #1 :    -0.573210 Hartree (  -15.5978 eV)
   Orbital #2 :     0.114502 Hartree (    3.1157 eV)
============================================================