Atom centered density matrix propagation

ADMP AES AFM ATP AXSIA Atom-centered Density Matrix Propagation Atomic Emission Spectroscopy Atomic Force Microscopy Adenosine 5 -Triphosphate Expert Spectral Image Analysis... 

The ab initio atom-centered density matrix propagation (ADMP) and the quantum wavepacket ab initio molecular dynamics (QWAIMD) computational methods are briefly described. Studies on vibrational and electronic properties obtained utilizing these methods are highlighted. 

In the present article, we report a study concerning the reaction mechanism of a prototype reaction using both static and dynamic approaches to explore a DFT potential surface. The static approach is the standard IRC model, while the dynamic one is based on a Carr-Parrinello method performed with localized (Gaussian) orbitals, the so-called atom-centered density matrix propagation (ADMP) model.25 Our aim is to elucidate the differences, and the common aspects, between the two approaches in the analysis of bond breaking/formation. To this end, we have chosen topological quantities as probe molecular descriptors. 

Dependent Basis Functions and Their Superposition Error on Atom-Centered Density Matrix Propagation (ADMP) Connections to Wavelet Theory of Multiresolution Analysis. 

Recent advances in first-principles molecular dynamics (MD) calculations, which follow the Newtonian dynamics of classically treated nuclei, have made electronic-structure calculations applicable to the study of large systems where previously only classical simulations were possible. Examples of quantum-mechanical (QM) simulation methods are Born-Oppenheimer molecular dynamics (BOMD), Car-Parrinello molecular dynamics (CPMD), tight-binding molecular dynamics (TBMD), atom-centered density matrix propagation molecular dynamics (ADMPMD), and wavepacket ab idtb molecular dynamics (WPAIMD). 

The propagation of wavefunctions expanded in atom centered basis functions needs special care. It is best to use an extrapolated contra-covariant density matrix PS as a projector on to the occupied subspace... 

---