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

Wang, Yuanheng; Seritan, Stefan; Lahana, Dean; Ford, Jason E.; Valentini, Alessio; Hohenstein, Edward G.; Martínez, Todd J.

doi:10.1021/acs.jctc.2c00005

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

Journal Article · Wed Jun 01 00:00:00 EDT 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00005· OSTI ID:1876093

Wang, Yuanheng ^[1];

^[1]; Lahana, Dean ^[1]; Ford, Jason E. ^[1];

^[1];

^[1]

SLAC National Accelerator Lab., Menlo Park, CA (United States). Photon Ultrafast Laser Science and Engineering Inst. (PULSE); Stanford Univ., CA (United States)

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.

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Research Organization:: SLAC National Accelerator Laboratory, Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF)

Grant/Contract Number:: AC02-76SF00515; N00014-18-1-2659; N00014-21-1-2151

OSTI ID:: 1876093

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 6; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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

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