Plotting the Density of States (DOS) from Vienna Ab initio Simulation Package (VASP) calculations using the Atomic Simulation Environment (ASE) is a crucial task in computational materials science. This process involves extracting electronic structure data from VASP outputs and visualizing it to gain insights into material properties. The workflow typically includes running VASP calculations, processingContinue reading “Density of States (DOS) Calculation Workflow – Curated Using Perplexity AI”
Category Archives: Scientific Computing
The Essence of Scientific Computing
Scientific computing is the process of computing data to describe a scientific problem, which falls under the broad domain of computational science. This rapidly growing branch is an amalgamation of various branches of Science and Engineering and covers the various aspects of a complex problem. Although computational science spans many different disciplines, at its core,Continue reading “The Essence of Scientific Computing”
Mayavi: Scientific Data Visualization Using Python
Mayavi notebook This notebook contains python code examples for visualization using mlab module of Mayavi. The code samples are derived from the SciPy workshop conducted by Prof. Prabhu Ramachandran — available online on YouTube Clearing the figure window Parametrize a helix To get mgrid coordinates with linspace-like syntax Using the mesh command used for irregularContinue reading “Mayavi: Scientific Data Visualization Using Python”
Overview of Numerical Methods: The Backbone of Scientific Computing
Different numerical methods are the cornerstone of scientific computing, employed to solve the underlying models describing a physical problem. These numerical methods help solve the constitutive equations making up the mathematical framework. Numerical methods are often chosen according to their suitability and applicability based on the physical problem whose mathematical model counterpart it solves. AtContinue reading “Overview of Numerical Methods: The Backbone of Scientific Computing”
Theoretical & Computational Materials Science 