Artificial Intelligence (AI) advancements drive the demand for ultrafast computing, but currently, the electronics industry faces challenges in ultrafast computing development, such as high-performance chip shortages. Developing next-generation ultrafast computing for AI requires breakthroughs in quantum technologies and novel materials. This project utilizes First-Principles Calculations (DFT & TDDFT) to explore 2D quantum semiconductors and metasurfaces for ultrafast quantum computing. By studying their electronic structure, charge transport, and photoexcitation dynamics, we aim to design scalable quantum components, such as qubits and processors, crucial for advancing quantum computing. A multi-tier computational approach will be employed to ensure the accuracy and reliability of the results. At the first stage of the project, the ground state electronic structure of designed quantum materials, including electronic structure, band structure, and charge density, will be studied within the DFT formalism. The discovery of new quantum semiconductors with strong spin-orbit interaction (SOI) is at the core of quantum computer development. Therefore, in the second stage of this project, to investigate the SOI properties of newly designed 2D hybrid quantum semiconductors, three series of calculations based on different levels of theory will be conducted. The first included the generalized gradient approximation (GGA) functional PBE (Perdew–Burke–Ernzerhof) using Vanderbilt-type, scalar relativistic pseudopotentials. The second set will be based on PBE–GGA and include spin-orbit coupling (SOC) and projector augmented waves (paw). The third set shared all computational parameters with the SOC set and included van der Waals (vdW) correction based on the semi-empirical approach with GGA. In the third stage of the project, the photoexcitation process occurring in designed quantum materials upon irradiation will be studied TDDFT. A fully dynamical non-equilibrium description of the coupled electronic-ionic system will be investigated using the Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) approach. The real-time propagation of electronic states, based on time-reversal symmetry as implemented in the OCTOPUS package, will be used for TDDFT calculations. Initially, these calculations will be applied to study the ultrafast quantum dynamics of quasiparticles in quantum materials immediately after photoexcitation. This approach will allow us to access both the ground-state electronic structure and explore non-adiabatic effects, thereby providing insights into the excited-state electronic structure. Understanding the dynamics of quasiparticles in designed quantum materials will pave the way for designing experiments aimed at fabricating photonic quantum chips and processors with enhanced performance. This project will provide crucial insights into the electronic and optical properties of quantum materials, bridging the gap between fundamental theoretical discovery and experimental realization. The anticipated outcomes include the identification of novel quantum materials suitable for next-generation quantum computing architectures.