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Journal of Physics Conference Series

An user-friendly software tool for the solution of the time-dependent Schrödinger and Gross-Pitaevskii equations

Thomas Serafini, Andrea Bertoni

Published Nov 1, 2009• 1 citation
Publisher

Abstract

In this work we present TDStool, a general-purpose easy-to-use software tool for the solution of the time-dependent Schrödinger equation in 2D and 3D domains with arbitrary time-dependent potentials. The numerical algorithms adopted in the code, namely Fourier split-step and box-integration methods, are sketched and the main characteristics of the tool are illustrated. As an example, the dynamics of a single electron in systems of two and three coupled quantum dots is obtained. The code is released as an open-source project and has a build-in graphical interface for the visualization of the results.

DOI
10.1088/1742-6596/193/1/012049

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In this work we present TDStool, a general-purpose easy-to-use software tool for the solution of the time-dependent Schrödinger equation in 2D and 3D domains with arbitrary time-dependent potentials. The numerical algorithms adopted in the code, namely Fourier split-step and box-integration methods, are sketched and the main characteristics of the tool are illustrated. As an example, the dynamics of a single electron in systems of two and three coupled quantum dots is obtained. The code is released as an open-source project and has a build-in graphical interface for the visualization of the results.
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Many theoretical studies and experimental results rely on the use of numerical analysis for the solution of the Schrodinger equation. Indeed, for nontrivial quantum systems, a complete solution of the dynamics is difficult to achieve analytically. We extended the implementation of a highly optimized solver to simulate the evolution of a wave function on a 2D lattice. We also implemented the imaginary time evolution to approximate the ground state. The dynamics of the system is now described by a Hamiltonian that includes an external potential and a contact interaction term. The algorithm is based on the second-order Trotter-Suzuki approximation and it is implemented on CPU and GPU kernels that run efficiently on a cluster. We proved the accuracy of the code solving the Gross-Pitaevskii equation for a Bose-Einstein condensate and reproducing the experimental results, obtained at NIST, of the soliton dynamics in a cloud of sodium atoms. The code is available under an open source license, and it is exposed as an application program interface and a command-line interface. The code is also accessible in Python and MATLAB. Future development of the code include the extension to a 3D lattice, whereas the actual implementation can already find applications in ultracold atom physics.
In this work we employ the split-step technique combined with a Legendre pseudospectral representation to solve various time-dependent GrossPitaevskii equations (GPE). Our findings based on the numerical accuracy of this approach applied for one-dimensional (1D) and two-dimensional (2D) problems show that it can provide accurate and stable solutions. Moreover, this approach has been applied to study the dynamics of the Bose-Einstein condensate which is modeled with the GPE. The breathing of condensate with a repulsive and attractive interactions trapped in 1D and 2D harmonic potentials has been simulated as well.
In recent decades a lot of research has been done on the numerical solution of the time-dependent Schrodinger equation. On the one hand, some of the proposed numerical methods do not need any kind of matrix inversion, but source terms cannot be easily implemented into this schemes; on the other, some methods involving matrix inversion can implement source terms in a natural way, but are not easy to implement into some computational software programs widely used by non-experts in programming (e.g. Mathematica). We present a simple method to solve the time-dependent Schrodinger equation by using a standard Crank-Nicholson method together with a Cayley's form for the finite-difference representation of evolution operator. Here, such standard numerical scheme has been simplified by inverting analytically the matrix of the evolution operator in position representation. The analytical inversion of the N x N matrix let us easily and fully implement the numerical method, with or without source terms, into Mathematica or even into any numerical computing language or computational software used for scientific computing.
We present an efficient numerical method for the integration of the 3D Schrödinger equation. A tunneling problem of two interacting bosonic atoms confined in a 1D anharmonic trap has been successfully solved by means of this method. We demonstrate fast convergence of the final results with respect to spatial and temporal grid steps. The computational scheme is based on the operator-splitting technique with the implicit Crank-Nicolson algorithm on spatial sixth-order finite-differences. The computational time is proportional to the number of spatial grid points.
We develop an approach to solving numerically the time-dependent Schrödinger equation when it includes source terms and time-dependent potentials. The approach is based on the generalized Crank-Nicolson method supplemented with an Euler-MacLaurin expansion for the time-integrated nonhomogeneous term. By comparing the numerical results with exact solutions of analytically solvable models, we find that the method leads to precision comparable to that of the generalized Crank-Nicolson method applied to homogeneous equations. Furthermore, the systematic increase in precision generally permits making estimates of the error.