This article describes recent technical developments that have made the total-energy
pseudopotential the most powerful ab initio quantum-mechanical modeling method …

Various experimental methods based on positron annihilation have evolved into important
tools for researching the structure and properties of condensed matter. In particular, positron …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

We describe a complete set of algorithms for ab initio molecular simulations based on
numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular …

This fully updated second edition of The Physics of Phonons remains the most
comprehensive theoretical discussion devoted to the study of phonons, a major area of …

An annealing-assisted preparation method of well-crystallized V x W1–x O2 (M)@ SiO2 core–
shell nanoparticles for VO2-based thermochromic smart coatings (VTSC) is presented. The …

We propose a general scheme, within the density-functional theory, for an accurate
computation of a large class of nonlinear-response coefficients of solids. The scheme is …

We make use of the existing formalism for calculating atomic forces within the local-density
approximation (LDA) to determine forces in an all-electron, local-orbital framework. The …

This is the first book to present both classical and quantum-chemical approaches to
computational methods, incorporating the many new developments in this field from the last …

The convergence of first-principles supercell calculations for defects in semiconductors is
studied with the vacancy in bulk Si as a test case. The ionic relaxations, defect formation …