On CP, LP and other piecewise perturbation methods for the numerical solution of the Schrödinger equation

The piecewise perturbation methods (PPM) have proven to be very efficient for the numerical solution of the linear time-independent Schrödinger equation. The underlying idea is to replace the potential function piecewisely by simpler approximations and then to solve the approximating problem. The accuracy is improved by adding some perturbation corrections. Two types of approximating potentials were considered in the literature, that is piecewise constant and piecewise linear functions, giving rise to the so-called CP methods (CPM) and LP methods (LPM). Piecewise polynomials of higher degree have not been used since the approximating problem is not easy to integrate analytically. As suggested by Ixaru (Comput Phys Commun 177:897–907, 2007), this problem can be circumvented using another perturbative approach to construct an expression for the solution of the approximating problem. In this paper, we show that there is, however, no need to consider PPM based on higher-order polynomials, since these methods are equivalent to the CPM. Also, LPM is equivalent to CPM, although it was sometimes suggested in the literature that an LP method is more suited for problems with strongly varying potentials. We advocate that CP schemes can (and should) be used in all cases, since it forms the most straightforward way of devising PPM and there is no advantage in considering other piecewise polynomial perturbation methods

An algebraic method to solve the radial Schrödinger equation

AbstractWe propose a method of numerical integration of differential equations of the type x2y″+f(x)y=0 by approximating its solution with solutions of equations of the type x2y″+(ax2+bx+c)y=0. This approximation is performed by segmentary approximation on an interval. We apply the method to obtain approximate solutions of the radial Schrödinger equation on a given interval and test it for two different potentials. We conclude that our method gives a similar accuracy than the Taylor method of higher order

Path Integral Approach to Time-Fractional Quantum Mechanics

The Schrödinger equation which is fractional in space only has been previously derived by Laskin in terms of the Riesz fractional derivative, and the familiar Schrödinger equation is recovered when the fractional order equals 2. The objective of the present thesis is to derive a Schrödinger equation which is fractional in time, such that the standard Schrödinger equation is recovered when the fractional order equals unity, using the path integral method of Feynman. This time-fractional Schrödinger equation will be solved for a free particle, and the fractional wave packet and Green\u27s function solutions will be obtained. Other topics such as the uncertainty product of a Gaussian under fractionalized time will be discussed.It will be shown that the action integral itself must be fractionalized to the same order as the Lagrangian used for the Feynman path integral kernel, in order to maintain the correct order of the fractional derivative in the resulting Schrödinger equation. This suggests that all fractional classical mechanics problems involving Hamilton\u27s principle must be treated in this way as well.In order to maintain correct units and the normalization condition for all fractional orders, it is suggested that space and time be fractionalized as a pair, with a related fractal index, suggesting a fundamental relationship between fractal space and fractal time similar to standard spacetime

A new simple class of superpotentials in SUSY Quantum Mechanics

In this work we introduce the class of quantum mechanics superpotentials $W(x)=g\epsilon(x) x^{2n}$ and study in details the cases $n=0$ and 1. The $n=0$ superpotential is shown to lead to the known problem of two supersymmetrically related Dirac delta potentials (well and barrier). The $n=1$ case result in the potentials $V_{\pm}(x)=g^{2}x^{4}\pm2g|x|$. For $V_{-}$ we present the exact ground state solution and study the excited states by a variational technic. Starting from the ground state of $V_{-}$ and using logarithmic perturbation theory we study the ground states of $V_{+}$ and also of $V(x)=g^2 x^4$ and compare the result got by this new way with other results for this state in the literature.Comment: 18 page

Symmetries in Quantum Mechanics and Statistical Physics

This book collects contributions to the Special Issue entitled "Symmetries in Quantum Mechanics and Statistical Physics" of the journal Symmetry. These contributions focus on recent advancements in the study of PT–invariance of non-Hermitian Hamiltonians, the supersymmetric quantum mechanics of relativistic and non-relativisitc systems, duality transformations for power–law potentials and conformal transformations. New aspects on the spreading of wave packets are also discussed

Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms

We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schr\"odinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from the Schr\"odinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schr\"odinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.Comment: 35 page

Spacetime Paths as a Whole

The mathematical similarities between non-relativistic wavefunction propagation in quantum mechanics and image propagation in scalar diffraction theory are used to develop a novel understanding of time and paths through spacetime as a whole. It is well known that Feynman's original derivation of the path integral formulation of non-relativistic quantum mechanics uses time-slicing to calculate amplitudes as sums over all possible paths through space, but along a definite curve through time. Here, a 3+1D spacetime wave distribution and its 4-momentum dual are formally developed which have no external time parameter and therefore cannot change or evolve in the usual sense. Time is thus seen "from the outside". A given 3+1D momentum representation of a system encodes complete dynamical information, describing the system's spacetime behavior as a whole. A comparison is made to the mathematics of holograms, and properties of motion for simple systems are derived

Geometric Integrators for Schrödinger Equations

The celebrated Schrödinger equation is the key to understanding the dynamics of quantum mechanical particles and comes in a variety of forms. Its numerical solution poses numerous challenges, some of which are addressed in this work. Arguably the most important problem in quantum mechanics is the so-called harmonic oscillator due to its good approximation properties for trapping potentials. In Chapter 2, an algebraic correspondence-technique is introduced and applied to construct efficient splitting algorithms, based solely on fast Fourier transforms, which solve quadratic potentials in any number of dimensions exactly - including the important case of rotating particles and non-autonomous trappings after averaging by Magnus expansions. The results are shown to transfer smoothly to the Gross-Pitaevskii equation in Chapter 3. Additionally, the notion of modified nonlinear potentials is introduced and it is shown how to efficiently compute them using Fourier transforms. It is shown how to apply complex coefficient splittings to this nonlinear equation and numerical results corroborate the findings. In the semiclassical limit, the evolution operator becomes highly oscillatory and standard splitting methods suffer from exponentially increasing complexity when raising the order of the method. Algorithms with only quadratic order-dependence of the computational cost are found using the Zassenhaus algorithm. In contrast to classical splittings, special commutators are allowed to appear in the exponents. By construction, they are rapidly decreasing in size with the semiclassical parameter and can be exponentiated using only a few Lanczos iterations. For completeness, an alternative technique based on Hagedorn wavepackets is revisited and interpreted in the light of Magnus expansions and minor improvements are suggested. In the presence of explicit time-dependencies in the semiclassical Hamiltonian, the Zassenhaus algorithm requires a special initiation step. Distinguishing the case of smooth and fast frequencies, it is shown how to adapt the mechanism to obtain an efficiently computable decomposition of an effective Hamiltonian that has been obtained after Magnus expansion, without having to resolve the oscillations by taking a prohibitively small time-step. Chapter 5 considers the Schrödinger eigenvalue problem which can be formulated as an initial value problem after a Wick-rotating the Schrödinger equation to imaginary time. The elliptic nature of the evolution operator restricts standard splittings to low order, ¿ < 3, because of the unavoidable appearance of negative fractional timesteps that correspond to the ill-posed integration backwards in time. The inclusion of modified potentials lifts the order barrier up to ¿ < 5. Both restrictions can be circumvented using complex fractional time-steps with positive real part and sixthorder methods optimized for near-integrable Hamiltonians are presented. Conclusions and pointers to further research are detailed in Chapter 6, with a special focus on optimal quantum control.Bader, PK. (2014). Geometric Integrators for Schrödinger Equations [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/38716TESISPremios Extraordinarios de tesis doctorale