Lecture

Path Integrals and Metadynamics

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Description

This lecture covers the concepts of path integrals and metadynamics, focusing on discretized path integral methods for quantum mechanical calculations and the application of metadynamics in enhancing fluctuations of collective variables. It also discusses the use of quantum effects to sample classical distributions and the challenges posed by exchange effects in simulations. The instructor presents examples such as the study of an electron solvated in molten KCl and the behavior of quantum dots in artificial structures.

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Related concepts (32)

Discretization

In applied mathematics, discretization is the process of transferring continuous functions, models, variables, and equations into discrete counterparts. This process is usually carried out as a first step toward making them suitable for numerical evaluation and implementation on digital computers. Dichotomization is the special case of discretization in which the number of discrete classes is 2, which can approximate a continuous variable as a binary variable (creating a dichotomy for modeling purposes, as in binary classification).

Switzerland

Switzerland, officially the Swiss Confederation, is a landlocked country located at the confluence of Western, Central and Southern Europe. It is bordered by Italy to the south, France to the west, Germany to the north and Austria and Liechtenstein to the east. Switzerland is geographically divided among the Swiss Plateau, the Alps and the Jura; the Alps occupy the greater part of the territory, whereas most of the country's population of 8.7 million are concentrated on the plateau, which hosts the largest cities and economic centres, including Zürich, Geneva and Basel.

Finite element method

The finite element method (FEM) is a popular method for numerically solving differential equations arising in engineering and mathematical modeling. Typical problem areas of interest include the traditional fields of structural analysis, heat transfer, fluid flow, mass transport, and electromagnetic potential. The FEM is a general numerical method for solving partial differential equations in two or three space variables (i.e., some boundary value problems).

Finite difference method

In numerical analysis, finite-difference methods (FDM) are a class of numerical techniques for solving differential equations by approximating derivatives with finite differences. Both the spatial domain and time interval (if applicable) are discretized, or broken into a finite number of steps, and the value of the solution at these discrete points is approximated by solving algebraic equations containing finite differences and values from nearby points.

Quantum dot

Quantum dots (QDs) – also called semiconductor nanocrystals, are semiconductor particles a few nanometres in size, having optical and electronic properties that differ from those of larger particles as a result of quantum mechanics. They are a central topic in nanotechnology and materials science. When the quantum dots are illuminated by UV light, an electron in the quantum dot can be excited to a state of higher energy. In the case of a semiconducting quantum dot, this process corresponds to the transition of an electron from the valence band to the conductance band.

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