InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Molecular Dynamics

Background:

• Real-time visualization of quantum chemistry is crucial for understanding complex molecular behavior.
• Advances in virtual reality (VR) and graphical processing units (GPUs) offer new possibilities for scientific visualization.

Purpose of the Study:

• To introduce InteraChem, an interactive molecular dynamics (AI-IMD) visualizer for real-time quantum chemistry.
• To enable the exploration of electronically excited states using AI-IMD.
• To provide tools for identifying excited state minima and conical intersections.

Main Methods:

• Utilizes the GPU-accelerated TeraChem electronic structure package for real-time rendering.
• Employs the floating occupation molecular orbital-complete active space configuration interaction method for excited state exploration.
• Applies finite-temperature Hartree-Fock theory for ground state AI-IMD.

Main Results:

• InteraChem successfully renders quantum chemistry in real time.
• Optimization tools within InteraChem facilitate the identification of excited state minima and conical intersections.
• Demonstrates the efficiency of finite-temperature Hartree-Fock for ground state AI-IMD.

Conclusions:

• InteraChem provides an interactive platform for visualizing and interpreting excited state chemistry.
• The tool enhances accessibility to quantum chemistry for both research and educational purposes.
• Real-time tracking of electronic properties like molecular orbitals and bond order aids scientific understanding.