ACE-Molecule

ACE-Molecule performs quantum-chemical calculations on molecular systems using a real-space numerical grid to support density functional theory and wave-function theory analyses.

Key Features:

• Real-space numerical grid: Employs a uniform real-space numerical grid discretized with Lagrange-sinc functions for accurate spatial representation.
• Periodic and non-periodic systems: Supports calculations for both periodic and non-periodic molecular systems.
• Density Functional Theory (DFT): Implements DFT, including hybrid DFT that combines exchange-correlation functionals with exact exchange potentials.
• Kohn–Sham exact exchange: Derives exact exchange potentials from Kohn–Sham orbitals for use in hybrid DFT calculations.
• Wave-function theory: Performs wave-function theory calculations using strictly localized exact exchange potentials to enhance precision.

Scientific Applications:

• Molecular electronic-structure analysis: Analysis of electronic structure in molecules for chemistry and materials-science investigations.
• Hybrid DFT studies: Exploration of chemical phenomena that require hybrid DFT accuracy through inclusion of exact exchange.
• Wave-function investigations: Detailed wave-function–based studies of molecular interactions and properties using localized exact exchange.

Methodology:

Uses a uniform real-space numerical grid discretized with Lagrange-sinc functions; applies density functional theory including hybrid DFT with exact exchange derived from Kohn–Sham orbitals; and performs wave-function theory calculations employing strictly localized exact exchange potentials for both periodic and non-periodic systems.