Naslov
Exact mathematical treatment of the modifications of finite-dimensional quantum systems

Autori
Živković, Tomislav

Izvornik
International journal of quantum chemistry (0020-7608) 109 (2009), SI; 2831-2859

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
low rank modification ; vibrational isotope effect ; harmonic approximation ; benzene ; solid state

Sažetak
Low rank modification (LRM) is a new mathematical formalism by which one can express eigenvalues and eigenstates of the modified system B in terms of the eigenvalues and eigenstates of the original system A. In this respect, LRM is similar to a standard perturbation expansion, which also expresses eigenvalues and eigenstates of the perturbed system B in terms of the eigenvalues and eigenstates of the unperturbed system A. However, unlike perturbation expansion, LRM produces correct results however strong the perturbation of the original system A. LRM is here applied to finite n-dimensional systems A and B that are described by generalized n × n eigenvalue equations. In the LRM approach, modified system B is described by a \rho × \rho matrix equation, where is the dimension of the space affected by the modification of the original system A. In mathematical terms, \rho is the rank of the operators that describe this modification. In many important cases, \rho << n, which results in the substantial numerical efficiency of the LRM approach. The method is illustrated with two examples. In the first example, LRM is applied to the vibrational isotope effect within the harmonic approximation. In particular, out-of-plane vibrations of benzene (H, D)-isotopomers are analyzed in this way. In the second example, LRM is applied to some problems in a solid state physics. LRM provides a new mathematical treatment of all those features that break translational symmetry of a solid, such as point defects, the surface of a solid, etc.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija

POVEZANOST RADA