InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics,Journal of Chemical Theory and Computation

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InteraChem: Exploring Excited States in Virtual Reality with Ab Initio Interactive Molecular Dynamics
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2022-06-01 , DOI: 10.1021/acs.jctc.2c00005
Yuanheng Wang _{1,

2} , Stefan Seritan _{1,

2} , Dean Lahana _{1,

2} , Jason E Ford _{1,

2} , Alessio Valentini _{1,

2} , Edward G Hohenstein _{1,

2} , Todd J Martínez _{1,

2}

Affiliation

InteraChem is an ab initio 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.

中文翻译：

InteraChem：使用 Ab Initio 交互式分子动力学探索虚拟现实中的兴奋状态

Intera Chem是一种从头算交互式分子动力学 (AI-IMD) 可视化工具，它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Tera Chem电子结构包，以便实时渲染量子化学。我们介绍了使用浮动占据分子轨道-完全活性空间构型相互作用方法通过 AI-IMD 探索电子激发态。Intera C hem中的优化工具能够识别激发态最小值以及最小能量锥形交叉点，以进一步表征中小型系统中的激发态化学。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。Intera C hem允许用户实时跟踪分子轨道和键序等电子特性，从而产生一种交互式可视化工具，有助于解释激发态化学数据，并使量子化学更容易用于研究和教育目的。

更新日期：2022-06-01

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