The performance of materials such as steels, their high strength and formability, is based on
an impressive variety of competing mechanisms on the microscopic/atomic scale (eg …

The high strength and formability of steels is based on a large number of competing
mechanisms on the microscopic/atomistic scale. Among them are dislocation gliding …

Materials science is a highly interdisciplinary field. It is devoted to the understanding of the
relationship between (a) fundamental physical and chemical properties governing …

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can
describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a …

Density functional theory (DFT) methods for calculating the quantum mechanical ground
states of condensed matter systems are now a common and significant component of …

Density functional theory (DFT) has been used in many fields of the physical sciences, but
none so successfully as in the solid state. From its origins in condensed matter physics, it …

For more than a century, materials scientists have accumulated experimental data on the
structures of chemical compounds and the thermal, electronic, and mechanical properties …

Current research challenges in areas such as energy and bioscience have created a strong
need for Density Functional Theory (DFT) calculations on metallic nanostructures of …

This book is an introduction to the quantum theory of materials and first-principles
computational materials modelling. It explains how to use density functional theory as a …

The development of modern materials science has led to a growing need to understand the
phenomena determining the properties of materials and processes on an atomistic level …