Advanced methods of molecular dynamics - MC260P91
Electronic structure of complex molecular systems
English Communication for Scientists
Seznam odborné literatury
Piela: Ideas of Quantum Chemistry
Girving and Yang: Modern Condensed Matter Physics
Předběžná náplň práce
Low dimensional (D) materials, including 0D metal nanoparticles/cluster, 2D/3D zeolites, transition metal dichalcogenides (TMDs), Covalent organic frameworks (COFs), MXenes and transition metal trihalides as well as their hybrid systems, have shown remarkable application potential in heterogeneous catalysis, photocatalysis, optoelectronics, plasmonic chemistry and spintronics. Especially, metallic Cluster (0D) confined within microporous Zeolite (2D or 3D), a mixed-dimensional hybrid materials, has been extensively investigated in relation to great potential in optoelectronic devices. However, the structures, electronic structures, optical properties, and light-matter interactions in these systems are not yet sufficiently understood at the atomistic scale, in particular structures-properties relation and underlying photoinduced non-equilibrium process regarding the lattice, spin and charge dynamics are far from being explored. The aims of this project are to investigate the ground and excited properties and unravel the microscopic mechanism of the photoinduced dynamics process in low-dimensional hybrid system, particularly, metal cluster confined in zeolite materials. The structures, electronic structure, optical properties, and photoexcited dynamics of low-dimensional hybrid systems will be studied systematically. Methods to be used include DFT, DFTB, Machine learning, real time TDDFT, excited state molecular dynamics, and global optimization techniques implemented in e.g. compute engines in VASP, Quantum Espresso, GPAW, Octopus, PYXAID, ELK, DFTB+ and in-house code.
Předběžná náplň práce v anglickém jazyce
Low dimensional (D) materials, including 0D metal nanoparticles/cluster, 2D/3D zeolites, transition metal dichalcogenides (TMDs), Covalent organic frameworks (COFs), MXenes and transition metal trihalides as well as their hybrid systems, have shown remarkable application potential in heterogeneous catalysis, photocatalysis, optoelectronics, plasmonic chemistry and spintronics. Especially, metallic Cluster (0D) confined within microporous Zeolite (2D or 3D), a mixed-dimensional hybrid materials, has been extensively investigated in relation to great potential in optoelectronic devices. However, the structures, electronic structures, optical properties, and light-matter interactions in these systems are not yet sufficiently understood at the atomistic scale, in particular structures-properties relation and underlying photoinduced non-equilibrium process regarding the lattice, spin and charge dynamics are far from being explored. The aims of this project are to investigate the ground and excited properties and unravel the microscopic mechanism of the photoinduced dynamics process in low-dimensional hybrid system, particularly, metal cluster confined in zeolite materials. The structures, electronic structure, optical properties, and photoexcited dynamics of low-dimensional hybrid systems will be studied systematically. Methods to be used include DFT, DFTB, Machine learning, real time TDDFT, excited state molecular dynamics, and global optimization techniques implemented in e.g. compute engines in VASP, Quantum Espresso, GPAW, Octopus, PYXAID, ELK, DFTB+ and in-house code.
- zadáno a potvrzeno stud. odd.