Introduction to Computational Material Science

Electron density provides crucial information about the electronic structure of molecules and materials.

Advances in computing

To introduce non-interacting electrons to model complex systems.

<p>Recognition of Walter Kohn's contributions to DFT.</p> Signup and view all the answers

<p>Electron Density, Kohn-Sham Equations, and Exchange-Correlation Energy.</p> Signup and view all the answers

<p>Not specified in the content, but typically used to simplify the calculation of atomic cores.</p> Signup and view all the answers

<p>Not specified in the content, but typically used to describe the reciprocal space of a crystal.</p> Signup and view all the answers

<p>To determine the electron density.</p> Signup and view all the answers

<p>To understand material properties and phenomena, leading to the design of better materials for society.</p> Signup and view all the answers

<p>DFT focuses on the electron density distribution around atomic nuclei, whereas traditional quantum mechanical methods focus on individual electron wavefunctions.</p> Signup and view all the answers

<p>Because they are impractical to achieve in a laboratory, such as high pressures, high temperatures, toxic substances, or nuclear radiation.</p> Signup and view all the answers

<p>CMS is a tool in Materials Science that helps understand material properties and phenomena.</p> Signup and view all the answers

<p>Studying the sintering behavior of metals or ceramics.</p> Signup and view all the answers

<p>It is a key component of DFT, focusing on the distribution of electrons around atomic nuclei.</p> Signup and view all the answers

<p>Physics, mathematics, chemistry, materials science, and computer science.</p> Signup and view all the answers

<p>It is a key component of DFT, allowing researchers to study the optimal arrangement of atoms in a material.</p> Signup and view all the answers

<p>CMS plays a significant role in the development of everyday technologies like IC chips in cell phones and computers, enabling the design of faster, smaller, and lighter components.</p> Signup and view all the answers

<p>The primary focus of DFT is on the electron density distribution around atomic nuclei rather than individual electron wavefunctions.</p> Signup and view all the answers

<p>Materials scientists use proven codes to run simulations, obtain data, and consult with experts if needed to interpret results, without needing to grasp every theory or algorithm behind them.</p> Signup and view all the answers

<p>Computational methods enable the design of faster, smaller, and lighter components, and have transformed materials research from traditional lab experiments to 'keyboard science' on computers.</p> Signup and view all the answers

<p>FEM is a numerical technique for solving partial differential equations governing physical phenomena.</p> Signup and view all the answers

<p>Computational methods are often prioritized before physical experiments in the scientific process of materials research.</p> Signup and view all the answers

<p>Materials scientists consult with experts if needed to interpret the results of computational simulations.</p> Signup and view all the answers

<p>The four primary methods include: Finite Element Method (FEM), and three other methods.</p> Signup and view all the answers

<p>The electron density distribution.</p> Signup and view all the answers

<p>To iteratively calculate energy and gradients, updating positions until convergence.</p> Signup and view all the answers

<p>Walter Kohn and Lu Sham</p> Signup and view all the answers

<p>To study larger systems and more complex structures by simulating multiple unit cells.</p> Signup and view all the answers

<p>To simulate an infinite system within a finite cell and model the behavior of crystals and periodic structures.</p> Signup and view all the answers

<p>To achieve self-consistency and ensure the electron density converges to a stable solution.</p> Signup and view all the answers

<p>To approximate the effect of core electrons on valence electrons.</p> Signup and view all the answers

<p>It represents the first unit cell of reciprocal space and plays a fundamental role in understanding electronic structure and properties of crystalline materials.</p> Signup and view all the answers

<p>The balance between computational efficiency and desired level of accuracy.</p> Signup and view all the answers

<p>Predicting electronic properties, designing and optimizing materials, and investigating defect behavior.</p> Signup and view all the answers

<p>Analyzing and designing nano-structures, such as nanotubes and nanoparticles.</p> Signup and view all the answers

<p>To find the lowest energy structure of a molecule or material.</p> Signup and view all the answers

<p>Balancing computational cost and accuracy.</p> Signup and view all the answers

<p>The potential energy surface (PES), energy minimization, and convergence criteria.</p> Signup and view all the answers

<p>The supercell and periodic boundary conditions (PBC).</p> Signup and view all the answers

<p>To determine when the geometry optimization process is complete.</p> Signup and view all the answers