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Register a new userGlobal integration of the Schrodinger equation: a short iterative scheme within the wave operator formalism using discrete Fourier transforms
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A global solution of the Schrodinger equation for explicitly time-dependent Hamiltonians is derived by integrating the non-linear differential equation associated with the time-dependent wave operator. A fast iterative solution method is proposed in which, however, numerous integrals over time have to be evaluated. This internal work is done using a numerical integrator based on Fast Fourier Transforms (FFT). The case of a transition between two potential wells of a model molecule driven by intense laser pulses is used as an illustrative example. This application reveals some interesting features of the integration technique. Each iteration provides a global approximate solution on grid points regularly distributed over the full time propagation interval. Inside the convergence radius, the complete integration is competitive with standard algorithms, especially when high accuracy is required.
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A global solution of the Schrodinger equation, obtained recently within the wave operator formalism for explicitly time-dependent Hamiltonians [J. Phys. A: Math. Theor. 48, 225205 (2015)], is generalized to take into account the case of multidimensional active spaces. An iterative algorithm is derived to obtain the Fourier series of the evolution operator issuing from a given multidimensional active subspace and then the effective Hamiltonian corresponding to the model space is computed and analysed as a measure of the cyclic character of the dynamics. Studies of the laser controlled dynamics of diatomic models clearly show that a multidimensional active space is required if the wavefunction escapes too far from the initial subspace. A suitable choice of the multidimensional active space, including the initial and target states, increases the cyclic character and avoids divergences occuring when one-dimensional active spaces are used. The method is also proven to be efficient in describing dissipative processes such as photodissociation.
We present several methods, which utilize symplectic integration techniques based on two and three part operator splitting, for numerically solving the equations of motion of the disordered, discrete nonlinear Schrodinger (DDNLS) equation, and compare their efficiency. Our results suggest that the most suitable methods for the very long time integration of this one-dimensional Hamiltonian lattice model with many degrees of freedom (of the order of a few hundreds) are the ones based on three part splits of the systems Hamiltonian. Two part split techniques can be preferred for relatively small lattices having up to $Napprox;$70 sites. An advantage of the latter methods is the better conservation of the systems second integral, i.e. the wave packets norm.
We show that the stochastic Schrodinger equation (SSE) provides an ideal way to simulate the quantum mechanical spin dynamics of radical pairs. Electron spin relaxation effects arising from fluctuations in the spin Hamiltonian are straightforward to include in this approach, and their treatment can be combined with a highly efficient stochastic evaluation of the trace over nuclear spin states that is required to compute experimental observables. These features are illustrated in example applications to a flavin-tryptophan radical pair of interest in avian magnetoreception, and to a problem involving spin-selective radical pair recombination along a molecular wire. In the first of these examples, the SSE is shown to be both more efficient and more widely applicable than a recent stochastic implementation of the Lindblad equation, which only provides a valid treatment of relaxation in the extreme-narrowing limit. In the second, the exact SSE results are used to assess the accuracy of a recently-proposed combination of Nakajima-Zwanzig theory for the spin relaxation and Schulten-Wolynes theory for the spin dynamics, which is applicable to radical pairs with many more nuclear spins. An appendix analyses the efficiency of trace sampling in some detail, highlighting the particular advantages of sampling with SU(N) coherent states.
Characterizing in a constructive way the set of real functions whose Fourier transforms are positive appears to be yet an open problem. Some sufficient conditions are known but they are far from being exhaustive. We propose two constructive sets of necessary conditions for positivity of the Fourier transforms and test their ability of constraining the positivity domain. One uses analytic continuation and Jensen inequalities and the other deals with Toeplitz determinants and the Bochner theorem. Applications are discussed, including the extension to the two-dimensional Fourier-Bessel transform and the problem of positive reciprocity, i.e. positive functions with positive transforms.
We show that a pseudospectral representation of the wavefunction using multiple spatial domains of variable size yields a highly accurate, yet efficient method to solve the time-dependent Schrodinger equation. The overall spatial domain is split into non-overlapping intervals whose size is chosen according to the local de Broglie wavelength. A multi-domain weak formulation of the Schrodinger equation is obtained by representing the wavefunction by Lagrange polynomials with compact support in each domain, discretized at the Legendre-Gauss-Lobatto points. The resulting Hamiltonian is sparse, allowing for efficient diagonalization and storage. Accurate time evolution is carried out by the Chebychev propagator, involving only sparse matrix-vector multiplications. Our approach combines the efficiency of mapped grid methods with the accuracy of spectral representations based on Gaussian quadrature rules and the stability and convergence properties of polynomial propagators. We apply this method to high-harmonic generation and examine the role of the initial state for the harmonic yield near the cutoff.
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