Lecture

Recovering dynamical properties: Path Integral Methods

Related lectures (31)

Explores Generalized Langevin Equations and their computational implications in molecular dynamics simulations, emphasizing the impact of noise details on particle trajectories.

Combining GLEs and PIMD

Explores combining GLEs and PIMD for fast, accurate simulations in atomistic modeling.

Equilibrium GLE sampling

Explores optimizing Equilibrium GLE sampling efficiency and custom-tailored thermostats in atomistic modeling.

Molecular dynamics and integrators

Explores molecular dynamics, integrators, trajectory generation, and error monitoring in atomistic modeling.

Uncertainty Quantification for Coarse-Grained Molecular Dynamics

Delves into uncertainty quantification in molecular dynamics, focusing on aerospace materials, modeling decisions, and coarse-grained dynamics.

Non-equilibrium GLE sampling

Explores the Non-equilibrium GLE sampling method for atomistic modeling and discusses S-like thermostats, quantum thermostat, anharmonic systems, and zero-point energy leakage.

Molecular Dynamics Simulations

Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.

Hierarchical Multi-scale Modeling of Molecular Systems

Explores the trends and challenges in modeling complex molecular systems using hierarchical multi-scale approaches, covering length-time scales, atomistic simulations, and force matching techniques.

Molecular dynamics under constraints

Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Car-Parrinello molecular dynamics

Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.

Quantum Molecular Simulations

Explores ab initio path integral molecular dynamics simulations, focusing on nuclear quantum effects and their impact on various systems.

Untitled

Protein Folding Simulations

Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.

Classical Molecular Dynamics Simulations

Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.

Effective Dynamics for Stochastic Differential Equations

Explores effective dynamics for non-reversible stochastic differential equations, covering molecular dynamics, bottlenecks, coarse-graining, and free-energy connection.

Molecular Dynamics Basics

Covers the fundamentals of Molecular Dynamics, including the Ergodic Hypothesis, force fields, and periodic boundary conditions.

Generative Models: Advancements in Molecular Design

Explores the use of generative models for discovering novel molecules in molecular design.

Path Integral Molecular Dynamics: Quantum Mechanics Applications

Introduces path integral molecular dynamics and its applications in quantum mechanics, focusing on nuclear quantum effects and their implications for molecular simulations.

Ring Polymer Dynamics

Explores Ring Polymer Molecular Dynamics and Centroid Molecular Dynamics, approximating observables and correlations from quantum mechanics.

Atomistic Machine Learning: Physics and Data

Explores Atomistic Machine Learning, integrating physical principles into models to predict molecular properties accurately.