First-Principles Simulation—Nano-Theory

Dear Colleagues,

First-principles calculation is the most powerful theoretical tool for investigating the atomistic structure of materials. Today, it is being used as a standard tool of material research covering several branches of science and technology, such as atomic and molecular sciences, pharmacy, polymer chemistry and physics, condensed matter physics minerology, and nanotechnology. First-principles calculation is based on quantum mechanics, which was established in the 1930s but is still undergoing evolution, thanks to the rapid development of supercomputers and new theories for the treatment of numerous electron systems at the desired accuracy and within reasonable computation times. First-principles calculation is rapidly broadening its application fields and enabling study of several kinds of material and nanostructure which, until recently, had been impossible to simulate. We invite researchers to contribute to the Special Issue “First-Principles Simulation—Nano-Theory”, which intends to serve as a unique multidisciplinary forum covering broad aspects of the science, technology, and applications of first-principles simulations. The potential topics include, but are not limited to:

• New theory of first-principles simulation;
• Development of first-principles calculation code;
• Computer science of first-principles calculation;
• Simulation of molecules, solids, condensed matter, minerals, surfaces, and nanostructures;
• Simulation of nanodevices;
• Simulation of soft matter;
• Chemical and pharmaceutical applications of first-principles simulation.

Dr. Paolo Restuccia
Prof. Dr. James Ren
Topic Editors