Atomistic simulation methods include three techniques: (1) classical molecular dynamics (MD), (2) tight-binding molecular dynamics (TBMD), and (3) the density functional theory (DFT). What's the difference between classical molecular dynamics and tight-binding molecular dynamics?
These are not the classification of MD simulations; DFT is considered to be a QM method dealing with electronic structures, while MD simulations is a time dependent method based on Newton's laws of motion. TBMD comprises QM and MM approaches;
the following source can be helpful;
Article Tight-binding molecular dynamics for materials simulations
Tight-Binding Molecular Dynamics method (TBMD) is a calculation method that assumes that the inner shell occupied orbital is tight-binding to the nucleus and does not participate in interatomic bonds and can basically be regarded as a combination of extended Huckel approximation and MD method. Construct tight-binding Hamiltonian from the position of each atom and calculate the Slater-Koster integral (overlap integral) between the respective outer electrons. Several parameters (tight-binding parameters) necessary for constructing the Hamiltonian are determined in advance from the first principle electronic state calculation so that various states of the target substance can be reproduced, and in a classical sense, this is a calculation that does not include the hypothetical procedure of the potential function. In particular, it has been applied to a covalent bond system, which was traditionally difficult to handle by the classical MD method, and is bringing many interesting results.
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