COMBINED MULTI-RANGE INTERPOLATED POTENTIAL FOR MD SIMULATIONS
The description of loosely bound systems is often a difficulty for quantum interaction models used in Molecular Dynamics (MD) simulations. On the other hand, a wide range of semi-classical or classical potentials (like polarization, Van Der Waals and Coulomb potentials) exists to model the interaction of atoms at large distances, outside the chemical bonding range. The method of Combined Multi-Range Interpolation (CMRI), proposed in the current work, allows to effectively interpolate the total energy as a function of atomic positions Hi between the cases of validity of bonded (f.e. quantum-chemical) description at small interatomic distances and classical description at large interatomic distances. The interpolation algorithm is a separability scheme which is automatic for any set of Ri and produces smooth total energy function and analytic forces. The method can be used to simulate the evolution of large systems consisting of bound and non-bound parts with breaking and forming of chemical bonds in the co关键 词 urse of the simulation. Examples are: reactions in gaseous phase, injection of clusters onto surfaces, etc. The method can also be applied to smoothly switching between different quantum descriptions, e.g. different basis sets in case of highly heterogeneous system.
ILYA VALUEV
Institute for High Energy Densities of the Russian Academy of Science,Izhorskaya 13/19, 127412 Moscow, Russia
国际会议
The Joint Conference of ICCP6 and CCP2003(第6届国际计算伦理会议)
北京
英文
154-157
2004-05-23（万方平台首次上网日期，不代表论文的发表时间）