Ab Initio Molecular Dynamics: Basic Theory and Advanced MethodsAb initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code. |
Contents
using the plane wave basis | |
accurate pseudopotentials | |
Beyond standard ab initio molecular dynamics | |
Beyond normconserving pseudopotentials | |
Computing properties | |
Parallel computing | |
From materials to biomolecules | |
Properties from ab initio simulations | |
Outlook | |
Index | |
Other editions - View all
Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods Dominik Marx,Jürg Hutter No preview available - 2009 |
Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods Dominik Marx,Jürg Hutter No preview available - 2012 |
Common terms and phrases
adiabatic algorithm all-electron approach approximation atomic basis set bond Born–Oppenheimer Car-Parrinello molecular dynamics centroid charge density Chemical Physics Letters classical clusters Condensed Matter constraint coupling CPMD cutoff defined degrees of freedom density functional theory density-functional derivative dipole Ehrenfest electronic structure calculations electrostatic equations of motion excited fictitious finite First-principles Fourier transforms free energy Gaussian gradient Hamiltonian hydrogen implementation initio molecular dynamics initio path integral initio simulations interactions Journal of Chemical Journal of Physical kinetic energy Kohn–Sham orbitals Lagrangian M. L. Klein Marx matrix mechanics method molecular dynamics simulations molecular dynamics study molecules nonadiabatic nuclear nuclei obtained optimization parameters Parrinello path integral perturbation phase Physical Chemistry Physical Review Letters plane wave potential potential energy surface processors properties pseudopotentials QM/MM Quantum Chemistry reaction real space scheme Schrödinger equation Section silicon solution spectra Sprik techniques temperature total energy trajectory valence vectors Wannier functions wave function