KOSEN 한인과학기술자네트워크

* Contents * - Understnading electronic promotion and poisoning with the Harris functional - Defects and dynamics at oxide surfaces from first principles - First-principles study of chemical reactions at metal surfaces - First-principles DFT study of ethylene adsorption on Pd(110) - Separation of procedures in numerics - The forced oscillator method: Its applications to physical systems - Efficient scheme to calculate Green functions by recursive polynomial expansion - Calculating response functions in time domain with non-orthonormal basis sets - Calculation of linear/non-linear optical response functions of large quantum systems by real-time real-space higher-order finite-difference method - Path-integral simulation of solid hydrogen under high pressure - Elastic properties as a pointer to phase transitions - First principle calculations of materials deep inside the earth - Large scale DFT calculations with SIESTA - Wannier states in order-N electronic-structure method - Time-dependent density functional molecular dynamics simulation - Embedding methods for large-scale surface calculations - The photo-spintronics: A possible way to quantum devices - Numerical simulation of quantum dynamics in dissipative environment:Study of resonant tunneling of nanoscale molecule magnets - Molecules in intense laser fields: From Coulomb explosion to high order harmonic generation - Development of a dual transformation method and its application to electronic and nuclear dynamics in intense laser fields - Harmonic generation by atoms interacting with intense ultrashort laser pulses - Fast and stable method for simulating quantum electron dynamics - Wave-packet dynamics by optimized polynomials methods - Linear scaling computation of excited states - Decoherence of the field state in the single-mode laser - Ab Initio calculations of the molecular switching mechanism of Ras p21 - Silver-induced reconstruction of Ge(001) using first-principle calculation - α-helix propensities of homo-oligomers in aqueous solution studied by multicanonical simulations - Path integral molecular dynamics for Bose-Einstein and Fermi-Dirac statistics - First-principles molecular dynamics simulations of structural phase transitions in Si - Calculations for a delta function of Hamiltonian by the Suzuki-Trotter decomposition - Protein hydrolysis mechanism of HIV-1 protease: Investigation by the ab initio MO calculations - Structureal and electronic properties of compressed selenium and tellurium under high pressure - Applications of O(N) methods to linear response coeffecients