inger equation (TDSE). It uses the Crank–Nicholson scheme to propthen solving the resulting eigenproblem by expanding on agate the wavefunction forward in time and finite differences to some basis set. Examples of such techniques are the colloapproximate the derivative operators. The resulting sparse linear cation and Galerkin methods implemented via piecewise system is solved by the symmetric ...

The importance of selenium in the marine environment is highlighted by its bilateral behavior as a nutrient and toxic element. cathodic stripping voltammetry validated method was used to determine concentration. concentration total dissolved (TDSe) Al-Arbaeen Sharm Obhur lagoons along eastern Red Sea coastal waters determined. seven fish species’ muscles TDSe surface water showed maximum 18.56 ...

In this paper, we develop two-level numerical methods for the time-dependent Schrödinger equation (TDSE) in multi-frequency regimes. This work is motivated by attosecond science [P.B. Corkum and F. Krausz, Nature Physics, 3 (2007), 381–387], which refers to the interaction of short and intense laser pulses with quantum particles generating wide frequency spectrum light and allowing for the cohe...

We present an approach in momentum (P) space for the accurate study of multiphoton and above-threshold ionization (ATI) dynamics of atomic systems driven by intense laser fields. In this approach, the electron wave function is calculated by solving the P-space time-dependent Schrödinger equation (TDSE) in a finite P-space volume under a simple zero asymptotic boundary condition. The P-space TDS...

Intense few-to-sub-femtosecond soft x-ray pulses can produce neutral, two-site excited double-core-hole states by promoting two core electrons to the same unoccupied molecular orbital. We theoretically investigate double nitrogen K-edge excitations of nitrous oxide (N2O) with multiconfigurational electronic structure calculations. show that second core-excitation energy is reduced respect its g...

We present a novel approach for solving the time-dependent Schrödinger equation (TDSE). The method we propose converts TDSE to an equivalent Volterra integral equation; introducing global Lagrange interpolation of integrand transforms linear system, which is then solved iteratively. In this paper, derive method, explore its performance on several examples, and discuss corresponding numerical de...

Generation of high-order harmonics has emerged as a powerful technique for the generation of broadband coherent radiation in the EUV regime. This has lead to the development of table-top EUV sources that can produce attosecond pulses. These pulses can serve as a probe to resolve atomic attosecond dynamics and image atomic orbitals and molecular motion. Due to high spatial and temporal coherence...

Kormann, K. 2012. Efficient and Reliable Simulation of Quantum Molecular Dynamics. Acta Universitatis Upsaliensis. Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 970. 52 pp. Uppsala. ISBN 978-91-554-8466-8. The time-dependent Schrödinger equation (TDSE) models the quantum nature of molecular processes. Numerical simulations based on the TDSE ...

We present in this paper a numerical Maxwell–Schrödinger model to simulate intense ultrashort laser pulses interacting with a H 2 -gas in the nonlinear non-perturbative regime. After presentation of the model and a short mathematical study, we propose a numerical approach for its computation. In particular we focus on the polarization computation allowing the coupling between the Maxwell and Sc...

for some quantum system S it is usually pointed out that time is a parameter, not enjoying the status of a quantum operator. However, it is almost never pointed out that the time occurring in HS(t) always is a classical time arising from the classical time development (according to Newton or Maxwell equations) of external fields or material particles interacting with the quantum system. In this...