Reviews in Computational Chemistry, Volume 32

1NON‐DETERMINISTIC GLOBAL STRUCTURE OPTIMIZATION: AN INTRODUCTORY TUTORIAL

BERND HARTKE

Theoretical Chemistry, Institute for Physical Chemistry, Christian‐Albrechts‐University, Olshausenstr. 40, 24098 Kiel, Germany

LIST OF ABBREVIATIONS

ACO:

Ant‐Colony Optimization

BH:

Basin Hopping (Monte Carlo with Minimization)

CD:

Collision Detection

CD/DD:

combined Collision and Dissociation Detection

CSP:

Crystal Structure Prediction

DD:

Dissociation Detection

DFT:

Density Functional Theory

DFTB:

Density Functional Tight‐Binding

DOF:

Degree of Freedom

DGO:

Deterministic Global Optimization

FF:

Force Field (empirical potential)

GA:

Genetic Algorithm

GO:

Global Optimization

HPC:

High‐Performance Computing

IR:

infrared

:

Lennard‐Jones cluster with atoms

MC:

Monte Carlo

MCM:

Monte Carlo with Minimization (Basin Hopping)

MD:

Molecular Dynamics

ML:

Machine Learning

MP2:

Møller‐Plesset perturbation theory, second order

MPI:

message‐passing interface (parallelization)

NDGO:

Non‐Deterministic Global Optimization (algorithms)

NFL(T):

No Free Lunch (Theorem) for search and optimization

PES:

Potential Energy Surface

PSO:

Particle Swarm Optimization

SA:

Simulated Annealing

wNFL(T):

Weak No Free Lunch (Theorem)

INTRODUCTION

The Need for Structural ...