Adiabatic Molecular Orbital Tracking in Ab Initio Molecular Dynamics

Zhanserkeev, Asylbek A.; Steele, Ryan P.

doi:10.15278/isms.2021.rl05

Cited by 1 publication

(1 citation statement)

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“…The similarity is determined using a procedure similar to the maximum overlap method 74 but for two similar molecular geometries on the ground state rather than for the same geometry between electronic states. 75 As the geometry evolves over time, we define the delayed atomic orbital overlap matrix S old,new as…”

Section: Interachem Featuresmentioning

confidence: 99%

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

Wang

Seritan

Lahana

et al. 2022

J. Chem. Theory Comput.

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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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Section: Interachem Featuresmentioning

confidence: 99%