Department of Chemistry and The PULSE Institute, Stanford University, Stanford, California 94305, United States.
SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States.
J Chem Theory Comput. 2022 Jun 14;18(6):3308-3317. doi: 10.1021/acs.jctc.2c00005. Epub 2022 Jun 1.
InteraChem is an interactive molecular dynamics (AI-IMD) visualizer that leverages recent advances in virtual reality hardware and software, as well as the graphical processing unit (GPU)-accelerated TeraChem electronic structure package, in order to render quantum chemistry in real time. We introduce the exploration of electronically excited states via AI-IMD using the floating occupation molecular orbital-complete active space configuration interaction method. The optimization tools in InteraChem enable identification of excited state minima as well as minimum energy conical intersections for further characterization of excited state chemistry in small- to medium-sized systems. We demonstrate that finite-temperature Hartree-Fock theory is an efficient method to perform ground state AI-IMD. InteraChem allows users to track electronic properties such as molecular orbitals and bond order in real time, resulting in an interactive visualization tool that aids in the interpretation of excited state chemistry data and makes quantum chemistry more accessible for both research and educational purposes.
InteraChem 是一款交互式分子动力学（AI-IMD）可视化工具，利用虚拟现实硬件和软件的最新进展，以及图形处理单元（GPU）加速的 TeraChem 电子结构包，实时呈现量子化学。我们通过 AI-IMD 引入了通过人工智能激发态的探索，使用浮动占据分子轨道-完整活性空间组态相互作用方法。InteraChem 中的优化工具能够识别激发态极小值以及最小能量的锥形交叉点，以进一步描述中小系统中激发态化学。我们证明了有限温度 Hartree-Fock 理论是执行基态 AI-IMD 的有效方法。InteraChem 允许用户实时跟踪电子性质，如分子轨道和键序，从而形成一个交互式可视化工具，有助于解释激发态化学数据，并使量子化学更易于研究和教育目的。
