Lecture

Quantum Dynamics: Trajectory-Based Solutions

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Description

This lecture explores the application of quantum dynamics with trajectories, including nonadiabatic dynamics and coupling with external fields. It delves into trajectory-based solutions for nuclear dynamics, such as nonadiabatic Ehrenfest Dynamics and Bohmian Dynamics, providing insights into the quantum potential and nonadiabatic couplings. The discussion extends to Trajectory Surface Hopping Dynamics derived from the Independent Trajectory Approximation, offering a stochastic description of the couplings. The lecture also covers the importance of van der Waals interactions in liquid water and the performance of various functionals in simulating water properties.

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Related concepts (32)

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Simulation

A simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.

Computer simulation

Computer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics (computational physics), astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering.

Parabolic trajectory

In astrodynamics or celestial mechanics a parabolic trajectory is a Kepler orbit with the eccentricity equal to 1 and is an unbound orbit that is exactly on the border between elliptical and hyperbolic. When moving away from the source it is called an escape orbit, otherwise a capture orbit. It is also sometimes referred to as a C3 = 0 orbit (see Characteristic energy). Under standard assumptions a body traveling along an escape orbit will coast along a parabolic trajectory to infinity, with velocity relative to the central body tending to zero, and therefore will never return.

Business simulation

Business simulation or corporate simulation is simulation used for business training, education or analysis. It can be scenario-based or numeric-based. Most business simulations are used for business acumen training and development. Learning objectives include: strategic thinking, decision making, problem solving, financial analysis, market analysis, operations, teamwork and leadership. The business gaming community seems lately to have adopted the term business simulation game instead of just gaming or just simulation.

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