Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integrals. In PIMD, one uses the Born–Oppenheimer approximation to separate the wavefunction into a nuclear part and an electronic part. The nuclei are treated quantum mechanically by mapping each quantum nucleus onto a classical system of several fictitious particles connected by springs (harmonic potentials) governed by an effective Hamiltonian, which is derived from Feynman's path integral. The resulting classical system, although complex, can be solved relatively quickly. There are now a number of commonly used condensed matter computer simulation techniques that make use of the path integral formulation including Centroid Molecular Dynamics (CMD), Ring Polymer Molecular Dynamics (RPMD), and the Feynman-Kleinert Quasi-Classical Wigner (FK-QCW) method. The same techniques are also used in path integral Monte Carlo (PIMC). (Wikipedia).
Path integrals - How to integrate over curves. Chris Tisdell UNSW
This lecture introduces the idea of a path integral (scalar line integral). Dr Chris Tisdell defines the integral of a function over a curve in space and discusses the need and applications of the idea. Plenty of examples are supplied and special attention is given to the applications of
From playlist Several Variable Calculus / Vector Calculus
Free ebook http://tinyurl.com/EngMathYT How to integrate over 2 curves. This example discusses the additivity property of line integrals (sometimes called path integrals).
From playlist Engineering Mathematics
Path integral (scalar line integral) from vector calculus
Free ebook http://tinyurl.com/EngMathYT I discuss and solve an example involving a path integral (also known as a scalar line integral) from vector calculus. In particular, I integrate a given function over a helix in 3D-space, where the integration is with respect to arc length. Such co
From playlist Engineering Mathematics
Quantum Integral. Gauss would be proud! I calculate the integral of x^2n e^-x^2 from -infinity to infinity, using Feynman's technique, as well as the Gaussian integral and differentiation. This integral appears over and over again in quantum mechanics and is useful for calculus and physics
From playlist Integrals
In this second part on Motion, we take a look at calculating the velocity and position vectors when given the acceleration vector and initial values for velocity and position. It involves as you might imagine some integration. Just remember that when calculating the indefinite integral o
From playlist Life Science Math: Vectors
Free ebook http://tinyurl.com/EngMathYT A basic lecture on line integrals involving vector fields. We discuss the motivation for their study and present some examples.
From playlist Engineering Mathematics
Flow through a single piece of area
From playlist Surface integrals
Applications of line integrals
Free ebook http://tinyurl.com/EngMathYT Discussion of applications of line integrals, including: mass and center of mass of thin wires. An example is discussed to illustrate the ideas.
From playlist Engineering Mathematics
Defining a Smooth Parameterization of a Path
This videos explains how to define a smooth parameterization of a path in preparation for line integrals. http://mathispower4u.yolasite.com/
From playlist Line Integrals
Abhishek Singharoy - Cryo-EM: Ensemble refinement, free-energy landscapes and molecular dynamics
Recorded 17 November 2022. Abhishek Singharoy of Arizona State University West presents "Cryo-EM and beyond: Ensemble refinement, free-energy landscapes and molecular dynamics" at IPAM's Cryo-Electron Microscopy and Beyond Workshop. Abstract: Molecular dynamics flexible fitting is popularl
From playlist 2022 Cryo-Electron Microscopy and Beyond
Ramil Mouad - Parallel Replica algorithm for Langevin dynamics and Adaptative Metadynamics
Recorded 28 March 2023. Ramil Mouad of Seoul National University presents "Parallel Replica algorithm for Langevin dynamics and Adaptative Metadynamics" at IPAM's Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing workshop. Abstract: This talk will be
From playlist 2023 Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing
Aiichiro Nakano - Quantum Material Dynamics at Nexus of Exascale Computing, AI, & Quantum Computing
Recorded 27 March 2023. Aiichiro Nakano of the University of Southern California presents "Quantum Materials Dynamics at the Nexus of Exascale Computing, Artificial Intelligence, and Quantum Computing" at IPAM's Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale
From playlist 2023 Increasing the Length, Time, and Accuracy of Materials Modeling Using Exascale Computing
Rafael Gomez-Bombarelli - End-to-end learning and auto-differentiation: forces, uncertainties, etc.
Recorded 24 January 2023. Rafael Gomez-Bombarelli of the Massachusetts Institute of Technology presents "End-to-end learning and auto-differentiation: forces, uncertainties, observables, trajectories and scales" at IPAM's Learning and Emergence in Molecular Systems Workshop. Abstract: Deep
From playlist 2023 Learning and Emergence in Molecular Systems
Lec 23 | MIT 3.320 Atomistic Computer Modeling of Materials
Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining View the complete course at: http://ocw.mit.edu/3-320S05 License: Creative Commons BY-NC-SA More information at http://ocw.mit.edu/terms More courses at http://ocw.mit.edu
From playlist MIT 3.320 Atomistic Computer Modeling of Materials
MIT 10.34 Numerical Methods Applied to Chemical Engineering, Fall 2015 View the complete course: http://ocw.mit.edu/10-34F15 Instructor: James Swan This session dedicated to a review of all different numerical methods students learned from this course. License: Creative Commons BY-NC-SA
From playlist MIT 10.34 Numerical Methods Applied to Chemical Engineering, Fall 2015
Iterative stochastic numerical methods for statistical sampling: Professor Ben Leimkuhler
I study the design, analysis and implementation of algorithms for time-dependent phenomena and modelling for problems in engineering and the sciences. My previous works have helped to establish the foundations of molecular simulation, providing efficient deterministic and stochastic numeri
From playlist Data science classes
Andrew Ferguson: "Machine learning-enabled enhanced sampling in biomolecular simulation and..."
Machine Learning for Physics and the Physics of Learning Tutorials 2019 "Machine learning-enabled enhanced sampling in biomolecular simulation and data-driven design of self-assembling photonic crystals and optoelectonic π-conjugated oligopeptides" Andrew Ferguson, University of Chicago -
From playlist Machine Learning for Physics and the Physics of Learning 2019
15_3_2 Example problem with line integrals with respect to coordinate variables
Now that I have explained the concept of a line integral with respect to a coordinate direction, I solve an example problem.
From playlist Advanced Calculus / Multivariable Calculus