TDAP stands for "Time Dependent Ab-initio Package", which is a suite of computer software targeting for quantum dynamic simulations of electron-ion system from first principles. It employs a real time real space implementation of time-dependent density functional theory based on numerical atomic basis sets.
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Ultrafast electron injection in solar cells |
Photoexcitation of a Si cluster |
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Photodynamics in 2D materials |
Transient room temperature superconductor |
To calculate optical properties of a molecule or material under investigation, one monitors the dynamic evolution of the electric dipole moment of the system after perturbation by an external field based on real-time TDDFT simulations. The optical absorbance can be obtained by fourier transform of the time evolution of dipole moments. Nonlinear optical response of molecules and materials can also be studied by explicitly looking at its field dependence.
Ultrafast electron and hole dynamics upon light excitation in molecular and semiconducting systems is essentially a key process in many types of photovoltaic and optoelectronic devices. This process is usually coupled to local or periodic atomic vibrations during carrier transport and relaxation processes, so both the electronic and nuclear degrees of freedom need to be considered. TDAP can be used to simulate interface electron injection dynamics.
All experimental probes activate the system to excited states for detection. However, a full description of excited states, at the atomic [molecular vibrations] and electronic [absorption and emission] level, especially the coupled ion-electron motions under strong field [quantum control] is highly challenging, but can now be tested within TDAP method.
