Introduction to Classical Density Functional Theory by a Computational Experiment

An Introduction to Density Functional Theory

For the past 30 years density functional theory has been the dominant method for the quantum mechanical simulation of periodic systems. In recent years it has also been adopted by quantum chemists and is now very widely used for the simulation of energy surfaces in molecules. In this lecture we introduce the basic concepts underlying density functional theory and outline the features that have ...

Density Functional Theory — a brief introduction

Density Functional Theory (DFT) is one of the most widely used methods for “ab initio” calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. A brief undergraduate–level introduction to DFT is presented here — an alternative to the customary introduction, which is often considered too lengthy to be included in various curricula. The central theme of DFT, ...

Classical Density Functional Theory of Ionic Liquids

Investigation of Nickle nanoclusters properties by density functional theory

Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...

An Introduction to Natural Experiment Studies

در دو سخن سردبیری شماره‌های قبل به مطالعات مداخله‌ای (Interventional and/or experimental studies) [1] و مطالعات نیمه تجربی (studies Quasi-experiment) [2] پرداختیم. همان جا، به این نکته اشاره کردیم که برای اندازه‌گیری کارآیی یک دارو، واکسن، برنامه بهداشت عمومی و متغیرهای دیگری از این دست، مطالعات مداخله‌ای بهترین گزینه هستند. تقسیم تصادفی و کورسازی از مؤلفه‌های اساسی یک مطالعه مداخله‌ای است [1]....