Sum of Products Potential Energies Via Higher Order Singular Value Decomposition

One of the major obstacles in quantum molecular dynamics computations is the exponential growth of computational cost with increasing dimensionality. Devising new methods to lower computational complexity and cost is paramount for application to systems with higher dimensionality. In this regard, representing potential energies as sum of products can enable more efficient computations. Using the FHF and the ClHCl model systems, in this paper we investigate the feasibility of the Higher Order Singular Value decomposition (HOSVD) algorithm for representing potential energies as sum of products.

کلیدواژه ها:

Sum of products ، Potential energy ، HOSVD ، Tucker Decomposition