On variable-step methods for the numerical solution of Schrödinger equation and related problems

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...

A stone dropped into a still pond generates waves that propagate outward in circular patterns, creating a dynamic surface whose elevation depends on both position and time. At any given location, the water level oscillates as the wave passes, while at any fixed moment, the surface exhibits smooth, curved structures extending across space. This dual dependence requires a mathematical description that accounts for variation in multiple variables simultaneously.At a fixed point on the water...

When analyzing the motion of falling objects, it is essential to consider not only the force of gravity but also the opposing force of air resistance. A practical example involves releasing a heavy test weight during a safety check on a ship. As the weight falls from rest, gravity accelerates it downward while air resistance exerts an upward force that increases with velocity. This dynamic interplay of forces is well described by differential equations, which provide a mathematical framework...

The steady-state approximation, also referred to as the quasi-steady-state approximation to differentiate it from a true steady state, is a widely used method for simplifying calculations in complex reaction mechanisms. This approach is particularly useful when dealing with multi-step reactions that involve reverse reactions or several steps, which can significantly increase mathematical complexity and make the reactions nearly unsolvable analytically.The steady-state approximation operates on...

Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by