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First principles methods using CASTEP
Abstract The CASTEP code for first principles electronic structure calculations will be described. A brief, non-technical overview will be given and some of the features and capabilities highlighted.Expand
Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co
This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition toExpand
First-principles simulation: ideas, illustrations and the CASTEP code
The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study. Expand
Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanicalExpand
Surface diffusion: the low activation energy path for nanotube growth.
The temperature dependence of the growth rate of carbon nanofibers by plasma-enhanced chemical vapor deposition with Ni, Co, and Fe catalysts is presented and a low activation energy of 0.4 eV is extrapolated, much lower than for thermal deposition. Expand
Ensemble density-functional theory for ab initio molecular dynamics of metals and finite-temperature insulators
A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statisticalExpand
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane‐wave study
Recent developments in density functional theory (DFT) methods applicable to studies of large periodic systems are outlined. During the past three decades, DFT has become an essential part ofExpand
Introducing ONETEP: linear-scaling density functional simulations on parallel computers.
ONETEP is based on the reformulation of the plane wave pseudopotential method which exploits the electronic localization that is inherent in systems with a nonvanishing band gap and has the potential to provide quantitative theoretical predictions for problems involving thousands of atoms such as those often encountered in nanoscience and biophysics. Expand
"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation.
We describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and theExpand
Thermodynamic Properties of Water Molecules at a Protein–Protein Interaction Surface
The results identify a correlation between the predicted entropy of water molecules at a given site and the solvent-accessible surface area and suggest that correlations between water molecules only need to be considered for water molecules separated by less than 3.2 Å. Expand