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Physics of Particles and Nuclei Letters

Multi-layer evolution schemes for the finite-dimensional quantum systems in external fields

Ochbadrakh Chuluunbaatar, Vladimir P. Gerdt, Alexander A. Gusev, M. S. Kaschiev, V. A. Rostovt︠s︡ev, Yoshio Uwano, Sergue Il'ich Vinitsky

Published Nov 19, 2009• 0 citations
Publisher

Abstract

The operator-difference multi-layer (ODML) schemes for solving the time-dependent Schrödinger equation (TDSE) till six order accuracy by a time step are presented. The reduced schemes for solving a set of the coupled TDSE’s are devised by using a set of appropriate basis angular functions and a finite element method with respect to a hyper-radial variable. Convergence by a number of the basis functions and efficiency of the numerical schemes are demonstrated in the case of an exactly solvable model of the two-dimensional oscillator in time-depended electric fields.

DOI
10.1134/s1547477109070127

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The operator-difference multi-layer (ODML) schemes for solving the time-dependent Schrödinger equation (TDSE) till six order accuracy by a time step are presented. The reduced schemes for solving a set of the coupled TDSE’s are devised by using a set of appropriate basis angular functions and a finite element method with respect to a hyper-radial variable. Convergence by a number of the basis functions and efficiency of the numerical schemes are demonstrated in the case of an exactly solvable model of the two-dimensional oscillator in time-depended electric fields.
Operator-difference multilayer schemes for solving the time-dependent Schrödinger equation up to sixth order of accuracy in the time step are presented. Reduced schemes for solving a set of coupled time-dependent Schrödinger equations with respect to the hyper-radial variable are devised using expansion of a wave packet over the set of appropriate basis angular functions. Further discretization of the resulting problem is realized by means of the finite-element method. The convergence of the expansion with respect to the number of basis functions and the efficiency of the numerical schemes are demonstrated in the exactly solvable model of an electric-field-driven two-dimensional oscillator (or a charged particle in a constant uniform magnetic field), in which we explicitly observed an effect of the periodical focusing and defocusing of the probability density flux.
The symmetric implicit operator-difference multi-layer schemes for solving the time-dependent Schr?dinger equation based on decomposition of the evolution operator via the explicit Magnus expansion up to the sixth order of accuracy with respect to the time step are presented. Reduced schemes for solving the set of coupled time-dependent Schr?dinger equations with respect to the hyper-radial variable are devised by using the Kantorovich expansion of the wave packet over a set of appropriate parametric basis angular functions. Further discretization of the resulting problem with symmetric operators is implemented by means of the finite-element method. The convergence and efficiency of the numerical schemes are demonstrated in benchmark calculations of the exactly solvable models of a one-dimensional time-dependent oscillator, a two-dimensional oscillator in time-dependent electric field by using the conventual angular basis, and the inexactly solvable model of a three-dimensional kicked hydrogen atom in a magnetic field by using a parametric basis of the angular oblate spheroidal functions developed in our previous paper (Chuluunbaatar O et al 2007 J. Phys. A: Math. Theor. 40 11485?524).
A symbolic algorithm to generate the multilayer operator-difference schemes for solving the evolution problem of the time-dependent Schrödinger equation is elaborated. An additional gauge transformation of operator-difference schemes to make good use of the finite-element discretization is applied. The efficiency of the generated numerical schemes until the sixth order with respect to the time step and until the seventh order with respect to the spatial step is demonstrated by calculations of some finite-dimensional quantum systems in external fields.
The time-dependent Schrödinger Equation (TDSE) is a parabolic partial differential equation (PDE) comparable to a diffusion equation but with imaginary time. Due to its first order time derivative, exponential integrators or propagators are natural methods to describe evolution in time of the TDSE, both for time-independent and time-dependent potentials. Two splitting methods based on Fer and/or Magnus expansions allow for developing unitary factorizations of exponentials with different accuracies in the time step △t. The unitary factorization of exponentials to high order accuracy depends on commutators of kinetic energy operators with potentials. Fourth-order accuracy propagators can involve negative or complex time steps, or real time steps only but with gradients of potentials, i.e. forces. Extending the propagators of TDSE's to imaginary time allows to also apply these methods to classical many-body dynamics, and quantum statistical mechanics of molecular systems.
The time-dependent Schrödinger equation (TDSE) in real space is fundamental to understanding the dynamics of many-electron quantum systems, with applications ranging from quantum chemistry to condensed matter physics and materials science. However, solving the TDSE for complex fermionic systems remains a significant challenge, particularly due to the need to capture the time-evolving many-body correlations, while the antisymmetric nature of fermionic wavefunctions complicates the function space in which these solutions must be represented. We propose a general-purpose neural network framework for solving the real-space TDSE, Fermionic Antisymmetric Spatio-Temporal Network, which treats time as an explicit input alongside spatial coordinates, enabling a unified spatiotemporal representation of complex, antisymmetric wavefunctions for fermionic systems. This approach formulates the TDSE as a global optimization problem, avoiding step-by-step propagation and supporting highly parallelizable training. The method is demonstrated on five benchmark problems, achieving excellent agreement with reference solutions across all cases. These results demonstrate the method's accuracy and flexibility within the bound-state manifold across various dimensions and interaction regimes. While the current localized Ansatz inherently restricts the description of extensive ionization and continuum states, the method demonstrates the capability to stably simulate coherent multi-electron dynamics over extended time windows. Our framework offers a highly expressive alternative to traditional basis-dependent or mean-field methods, opening new possibilities for ab initio simulations of time-dependent quantum systems, with applications in quantum dynamics, molecular control, and ultrafast spectroscopy.