Quantum Dynamics: Trajectory-Based Solutions

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Hybrid QM/MM Approaches

Covers Hybrid QM/MM Approaches, explaining system partitioning, MM potential forms, and practical QM/MM implementation.

Molecular dynamics under constraints

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

Molecular Dynamics Simulations

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

Efficient Stochastic Numerical Methods

Explores efficient stochastic numerical methods for modeling and learning, covering topics like the Analytical Engine and kinase inhibitors.

Density Functional Theory: Fundamentals

Covers the fundamentals of Density Functional Theory, including its popularity, practical advantages, and applications in chemistry.

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.

Molecular Dynamics: Cement Materials Simulation

Explores Molecular Dynamics simulations for studying cement materials and diffusion processes, covering algorithms, force fields, data analysis, and recommended resources.

Density Functional Theory: Summary

Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.

Molecular Dynamics and Monte Carlo

Covers computational methods for molecular systems at finite temperature, emphasizing stochastic sampling and time evolution simulations.