Theoretical and computational chemical physics

QMol-grid : A MATLAB package for quantum-mechanical simulations in atomic and molecular systems

The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems in one spatial dimension. It supports ground- and excited-state calculations for the Schrödinger equation, density-functional theory, and Hartree–Fock levels of theory as well as propagators for field-free and field-driven time-dependent Schrödinger equation (TDSE) and real-time time-dependent density-functional theory (TDDFT), using symplectic-split schemes. All simulations use an underlying Cartesian-grid discretization scheme. The QMol-grid package is written using MATLAB's object-oriented features and handle classes.

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Decorative -- reproduced from The Journal of Physical Chemistry Letters , 3991 (2017)

Computing charge migration with TDDFT

When forced out of equilibrium, electrons in matter react exceedingly fast, on time scales approaching the attosecond. Driven by electron correlation, these coherent ultrafast dynamics are called charge migration and are currently an active field of research in ultrafast science. The theoretical study of molecular charge migration, however, is a formidable endeavor as it necessitates models with multiple interacting electrons. Here we investigate charge migration in organic molecules using time-dependent density-functional theory (TDDFT) and develop an attochemistry picture of the dynamics, e.g., with describing the migration through an electron-pushing mechanism inspired from organic chemistry.

Picture from: The Journal of Physical Chemistry Letters 8, 3991 (2017) 

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Decorative -- reproduced from The Journal of Chemical Physics 151, 194308 (2019)

Simulating strong-field science with TDDFT

Strong-field science, which studies the interaction between very strong (and short) laser pulses and matter, has emerged as one of the leading means to manipulate and probe electronic structures at the scales of atoms and molecules. For complex molecules, with multiple correlated electrons, numerical simulations of those strong-laser-matter interactions are a formidable task. Here we report results using time-dependent density-functional theory (TDDFT) and show qualitative/quantitative agreement when compared with experimental results and other simulations.

Picture from:  The Journal of Chemical Physics 151, 194308 (2019)

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