Computational Chemistry

  1. Energy Minimization and Optimization
    1. Optimization Theory
      1. Objective Functions
        1. Local vs Global Minima
          1. Convergence Criteria
            1. Gradient and Hessian Information
            2. First-Order Methods
              1. Steepest Descent
                1. Conjugate Gradient
                  1. Limited-Memory BFGS
                  2. Second-Order Methods
                    1. Newton-Raphson Method
                      1. Quasi-Newton Methods
                        1. Trust Region Methods
                        2. Specialized Techniques
                          1. Simulated Annealing
                            1. Genetic Algorithms
                              1. Basin Hopping
                              2. Transition State Optimization
                                1. Saddle Point Location
                                  1. Synchronous Transit Methods
                                    1. Nudged Elastic Band
                                      1. String Methods
                                        1. Dimer Methods

                                      Previous

                                      7. Monte Carlo Methods

                                      Go to top

                                      Next

                                      9. Hybrid and Multiscale Methods