Simulation of Nanosystems - Nano Mahidol - Mahidol University

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First Principles Calculation Molecule is described by wave function or electron density To know the properties of these electrons, we probe the wave function with appropriate operator. Hamiltonian Operator 11 QM: Born-Oppenheimer Approximation Nuclear wavefunction can be separated from electronic wavefunction 12
QM: Hartree Approximation Wavefunction can be expanded by a set of functions. Total wavefunction is a product of one-electron wavefunctions (molecular orbitals). Slater determinant preserves antisymmetry principle and introduces orthonormality of the wavefunction. 13 QM: Atomic to Molecular Wave Function Molecular Orbital is a linear combination of Atomic Orbitals. Atomic Orbital Molecular Orbital Atomic Orbital is based on radial function and spherical harmonic. Nowadays, atomic orbital is usually based on Gaussian Type Orbitals. 14
Page 1 and 2: Simulation of Nanosystems Teerakiat
Page 3 and 4: What is Nanosystems Nanosystem has
Page 5: Simulation Methods Quantum Scale -
Page 9 and 10: Molecular Orbitals Example: Hydroge
Page 11 and 12: Nanoscale Methods: Molecular Mechan
Page 13 and 14: Molecular Mechanics Non-bond terms
Page 15 and 16: Molecular Dynamics S. Krongsuk, T.
Page 17 and 18: Soft-Condensed Matters Self-Assembl
Page 19 and 20: Molecular Electronics Our Mission &
Page 21 and 22: Molecular Electronics Overview of C
Page 23: Acknowledgement Faculty of Science

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