Real-time TDDFT for Quantum-Espresso
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Updated
Jun 22, 2023 - Fortran
Real-time TDDFT for Quantum-Espresso
General quantum dynamics code using curvilinear coordinates and a numerical kinetic energy operator (with Tnum) : (i) Vibrational levels, intensities for floppy molecular system (ii) Wave-packet propagation with or witout time dependant Hamiltonian (iii) Quantum gate and optimal control.
DynEMol: tools for studying Dynamics of Electrons in Molecules
This module enables to use potentials extracted from the literature. It has the following features: * One or several degrees of freedom * One or several electronic states * For each electronic state, the energy, gradient and hessian can be obtained in the diabatic or adiabatic representations
Science tools for quantum mechanics implemented mainly with PYTHON.
Generate Kinetic Energy Operators (KEO) with curvilinear coordinates (z-matrix, polyspherical ...)
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