We describe a parallel algorithm for solving the time-independent 3d Schrodinger equation using the finite difference time domain (FDTD) method. We introduce an optimized parallelization scheme that reduces communication overhead between computational nodes. We demonstrate that the compute time, t, scales inversely with the number of computational nodes as t ~ N_nodes^(-0.95 +/- 0.04). This makes it possible to solve the 3d Schrodinger equation on extremely large spatial lattices using a small computing cluster. In addition, we present a new method for precisely determining the energy eigenvalues and wavefunctions of quantum states based on a symmetry constraint on the FDTD initial condition. Finally, we discuss the usage of multi-resolution techniques in order to speed up convergence on extremely large lattices.
We discuss a recent test of the performance of the kinetic energy partition method (KEP) through its application to two separable quantum-mechanical models. We argue that one of the benchmark models is exceedingly simple for testing any realistic approximate method and that almost any reasonable approach yields better results. In the second example our exact benchmark eigenvalues disagree considerably with those chosen by the authors for comparison, which casts doubts on the accuracy of their KEP approach.
Schrödinger equation belongs to the most fundamental differential equations in quantum physics. However, the exact solutions are extremely rare, and many analytical methods are applicable only to the cases with small perturbations or weak correlations. Solving the many-body Schrödinger equation in the continuous spaces with the presence of strong correlations is an extremely important and challenging issue. In this work, we propose the functional tensor network (FTN) approach to solve the many-body Schrödinger equation. Provided the orthonormal functional bases, we represent the coefficients o…
A new approach to find exact solutions to one--dimensional quantum mechanical systems is devised. The scheme is based on the introduction of a potential function for the wavefunction, and the equation it satisfies. We recover known solutions as well as to get new ones for both free and interacting particles with wavefunctions having vanishing and non--vanishing Bohm potentials. For most of the potentials, no solutions to the Schrödinger equation produce a vanishing Bohm potential. A (large but) restricted family of potentials allows the existence of particular solutions for which the Bohm pote…
Imaginary-time nonuniform mesh method for solving the multidimensional Schrodinger equation: Fermionization and melting of quantum Lennard-Jones crystals
The Schrodinger equation is one of the most important equations in physics and chemistry and can be solved in the simplest cases by computer numerical methods. Since the beginning of the 70s of the last century the computer began to be used to solve this equation in elementary quantum systems, e.g. and in the most complex case a hydrogen-like system. Obtaining the solution means finding the wave function, which allows predicting the physical and chemical properties of the quantum system. However, when a quantum system is more complex than a hydrogen-like system then we must be satisfied with a…
This paper gives a new perspective on how to solve the second-order linear differential equation written in normal form. Extending the argument of the potential to a complex number leads to solving exactly the Schrödinger equation when the potential is complex using the factorization method. This method leads to solving two Riccati nonlinear equations and by constructing the only possible superpotential, the factorization method gives the eigenvalues and eigenfunctions in closed form for potentials satisfying the shape invariance property. Extending the potential to the complex argument has le…
A splitting higher order scheme with discrete transparent boundary conditions for the Schrödinger equation in a semi-infinite parallelepiped
CEA/DAM/DIF（法国原子能委员会 DAM DIF）；National Research University Higher School of Economics（国立研究型大学高等经济大学）；National Research University Moscow Power Engineering Institute（国立研究型大学莫斯科动力工程学院）
We extend the publicly available quantumfdtd code. It was originally intended for solving the time-independent three-dimensional Schrödinger equation via the finite-difference time-domain (FDTD) method and for extracting the ground, first, and second excited states. We (a) include the case of the relativistic Schrödinger equation and (b) add two optimized FFT-based kinetic energy terms for the non-relativistic case. All the three new kinetic terms are computed using Fast Fourier Transform (FFT). We release the resulting code as version 3 of quantumfdtd. Finally, the code now supports arbitrary…
In order to solve the time-independent three-dimensional Schrödinger equation, one can transform the time-dependent Schrödinger equation to imaginary time and use a parallelized iterative method to obtain the full three-dimensional eigenstates and eigenvalues on very large lattices. In the case of the non-relativistic Schrödinger equation, there exists a publicly available code called quantumfdtd which implements this algorithm. In this paper, we (a) extend the quantumfdtd code to include the case of the relativistic Schrödinger equation and (b) add two optimized FFT-based kinetic energy terms…
Department of Computer Science, University College London（伦敦大学学院计算机科学系）；Huawei Noah’s Ark Lab（华为诺亚方舟实验室）；Huawei R&D U.K.（华为英国研发中心）；Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）
The Schrödinger equation is at the heart of modern quantum mechanics. Since exact solutions of the ground state are typically intractable, standard approaches approximate Schrödinger equation as forms of nonlinear generalized eigenvalue problems $F(V)V = SVΛ$ in which $F(V)$, the matrix to be decomposed, is a function of its own top-$k$ smallest eigenvectors $V$, leading to a "self-consistency problem". Traditional iterative methods heavily rely on high-quality initial guesses of $V$ generated via domain-specific heuristics methods based on quantum mechanics. In this work, we eliminate such a …
The scalability, error correction and practical problem solving are important challenges for quantum computing (QC) as more emphasized by quantum supremacy (QS) experiments. Quantum path computing (QPC), recently introduced for linear optic based QCs (LOQCs) as an unconventional design, targets to obtain scalability and practical problem solving. It samples the intensity from the interference of exponentially increasing number of propagation paths obtained in multi-plane diffraction (MPD) of classical particle sources. QPC exploits MPD based quantum temporal correlations of the paths and freel…
