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A looped animation of a wave packet propagating without dispersion: the envelope is maintained even as the phase changes. In physics, a wave packet (also known as a wave train or wave group) is a short burst of localized wave action that travels as a unit, outlined by an envelope.
Multi-configuration time-dependent Hartree (MCTDH) is a general algorithm to solve the time-dependent Schrödinger equation for multidimensional dynamical systems consisting of distinguishable particles.
An implementation of wavelet packet decomposition can be found in MATLAB wavelet toolbox. An implementation for R can be found in the wavethresh package. An illustration and implementation of wavelet packets along with its code in C++ can be found at: Ian Kaplan (March 2002). "The Wavelet Packet Transform". Bearcave.
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.
Starting with version (1.3, 2013), Newton-X uses meta-codes to control the dynamics simulation behavior. Based on a series of initial instructions provided by the user, new codes are automatically written and executed on-the-fly. These codes allow, for instance, checking specific conditions to terminate the simulations.