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PHOTOX's Projects

abin icon abin

Multipurpose ab initio MD program.

fanoci_code icon fanoci_code

the Fano-CI code for the computation of decay widths of Fano resonances

fuase icon fuase

modified copy of repository at https://svn.fysik.dtu.dk/projects/ase/trunk

kvantchemcvika icon kvantchemcvika

Soubor cvičení v programu ORCA pro předmět Praktikum z kvantové chemie

qdyn icon qdyn

Program for N-dimensional numerical quantum propagation on a grid.

qm-hands-on icon qm-hands-on

Materials for "Quantum Mechanics: Hands on" lecture at UCT Prague

stieltjes_code icon stieltjes_code

the Stieltjes procedure correcting for the normalization of the pseudocontinuum

unwind icon unwind

Given the parameters of a Generalized Langevin Equation and the vibrational density of states predicts the velocity-velocity autcorrelation obtained by the dynamics. Conversely, given the velocity-velocity autocorrelation function removes the disturbance affected by the thermostat and returns the underlying vibrational density of states.

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