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PhD thesis in English

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2. Diagonalization of Transition AmplitudesFor specific calculations one can have additional constra<strong>in</strong>ts. For example, if oneis <strong>in</strong>terested only <strong>in</strong> energy eigenvalues, then the optimal parameters are obta<strong>in</strong>edby m<strong>in</strong>imiz<strong>in</strong>g all errors and m<strong>in</strong>imiz<strong>in</strong>g the ratio N cut = L/∆, which correspondsto the size of the transition operator matrix S = 2N cut that needs to be numericallydiagonalized. The m<strong>in</strong>imization of N cut is performed <strong>in</strong> order to m<strong>in</strong>imizecomputation time needed for the diagonalization, which roughly scales as Ncut 3 .On the other hand, if one is <strong>in</strong>terested <strong>in</strong> details of energy eigenfunctions, then itmight be necessary to have a fixed small value for the discretization step ∆, whichwill allow all features of eigenstates to be visible. This is especially important forstudies of higher energy eigenfunctions which e.g. have many nodes, and <strong>in</strong> orderto study them it is necessary to have sufficient spatial resolution. In such case, thevalue of ∆ is fixed and other parameters are chosen so as to m<strong>in</strong>imize the errors toa desired value. For example, with the discretization step of the order ∆ = 10 −3 wehave been able to accurately calculate several hundreds energy eigenfunction of thequartic anharmonic oscillator.Table 2.2 gives eigenvalues of the double-well potential, obta<strong>in</strong>ed from the quarticanharmonic potential (2.29) by sett<strong>in</strong>g the constant k 2 to some negative value. Ascan be seen, numerically obta<strong>in</strong>ed energy eigenvalues have the precision similar to theprevious case of the quartic potential without symmetry break<strong>in</strong>g. The double wellbehavior of the potential does not present any obstacle <strong>in</strong> its numerical treatmentby this method.Another situation <strong>in</strong> which one might be <strong>in</strong>terested to keep the ratio N cut = L/∆,i.e. the size of the space-discretized evolution operator matrix as large as possibleis when a large number of energy eigenlevels is needed. The number of energyeigenvalues that can be calculated by the diagonalization is limited by the size ofthe matrix S = 2N cut . Usually the highest energy levels cannot be used due tothe accumulation of numerical errors, and therefore one needs to have a matrix ofsufficient size <strong>in</strong> order to study energy spectra. In such cases it is necessary to usehighly optimized libraries for numeric diagonalization. We have implemented theeffective actions as a C programm<strong>in</strong>g language code [60] and used LAPACK [62]library for numeric diagonalization to calculate large number of energy eigenvaluesand eigenfunctions.Even when one uses such a sophisticated tool, the highest eigenvalues cannotbe used due to accumulation of numerical errors. In order to assess the quality ofthe obta<strong>in</strong>ed results for higher energy eigenstates, it is necessary to compare the41

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