Materials Science & Nanotechnology

Article Apr 30, 2026

ABINIT: GW Quasiparticle Corrections and Phonon Dispersions with Many-Body Perturbation Theory

ABINIT is an open-source DFT package that uniquely combines production-ready GW and Bethe-Salpeter Equation (BSE) implementations with a robust DFPT engine for phonon dispersions and Born effective charges. This article explores how to set up G₀W₀ quasiparticle corrections, compute optical spectra beyond DFT, and extract phonon properties — all within a single, HPC-scalable workflow.

By Jeff 38 views

Article Apr 28, 2026

OpenKIM: Standardizing Interatomic Potentials for Reliable Molecular Dynamics Simulations

OpenKIM (Open Knowledgebase of Interatomic Models) provides a curated repository of hundreds of peer-reviewed interatomic potentials paired with an automated testing framework. By standardizing potential selection and validation through the KIM API, OpenKIM dramatically improves reproducibility and accuracy in molecular dynamics simulations. This article explores how to integrate OpenKIM with LAMMPS and other MD codes, interpret property test results, and adopt best practices for production-quality materials simulations.

By Jeff 48 views

News Apr 4, 2026

COMSOL Multiphysics 6.4 Delivers 5x GPU Speedup, New Granular Flow Module, and LLM-Assisted Simulation

COMSOL releases version 6.4 of its flagship multiphysics simulation platform, featuring NVIDIA cuDSS GPU acceleration delivering 5x speedups, a new DEM-based Granular Flow Module for pharmaceutical and chemical processing applications, a time-explicit dynamic analysis framework for impact and crash simulations, and optional LLM-assisted simulation via GPT-5, DeepSeek, and Google Gemini.

By Jeff 188 views

News Mar 18, 2026

Ansys Rocky 2026 R1 Advances DEM Simulation with Enhanced Multiphysics and GPU Scalability

Ansys releases Rocky 2026 R1 with automated mixing quality assessment, GPU-accelerated Fluent coupling, and distributed parallel computing for large-scale particle dynamics simulations. The update introduces new capabilities for pharmaceutical, battery manufacturing, and chemical processing applications.

By Jeff 89 views

Article Dec 19, 2025

OVITO: Advanced Visualization and Analysis for Atomistic Simulations

Discover OVITO, the leading open-source visualization and analysis platform for atomistic simulations. Learn how its advanced structural analysis, defect identification, and Python scripting capabilities transform raw MD and DFT data into actionable insights.

By Jeff 33 views

Article Dec 17, 2025

Materials Studio CASTEP: Plane-Wave DFT for Crystalline Materials

Explore Materials Studio CASTEP, the industry-standard plane-wave density functional theory implementation optimized for crystalline materials, offering comprehensive property prediction from phonon spectra to optical responses.

By Jeff 33 views

News Dec 6, 2025

Cadence Expands into Structural Analysis with BETA CAE Systems Acquisition

Cadence Design Systems announced its acquisition of BETA CAE Systems International

By Jeff 53 views

Article Dec 5, 2025

VASP for Materials Property Prediction: Accurate Electronic Structure Calculations

Discover how VASP (Vienna Ab initio Simulation Package) enables accurate first-principles electronic structure calculations for predicting material properties, from mechanical characteristics to electronic band structures, using density functional theory.

By Jeff 45 views

Article Nov 26, 2025

LAMMPS: Large-Scale Molecular Dynamics Simulation for Materials Science

Explore LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), the premier open-source molecular dynamics code for simulating materials at the atomic scale across diverse scientific applications.

By Jeff 43 views

Article Nov 26, 2025

GROMACS for Materials Science: Advanced Molecular Dynamics Beyond Biomolecules

Discover how GROMACS, the renowned molecular dynamics package, extends beyond biomolecular simulations to enable cutting-edge materials science research in polymers, nanocomposites, and interfacial phenomena with exceptional performance and analysis capabilities.

By Jeff 45 views

Article Nov 24, 2025

Quantum ESPRESSO for First-Principles Materials Simulation: Density Functional Theory in Practice

Explore Quantum ESPRESSO, the leading open-source platform for first-principles electronic structure calculations. Learn how this powerful DFT code enables accurate prediction of material properties from quantum mechanics.

By Jeff 44 views

Article Nov 24, 2025

Phase-Field Modeling in COMSOL Multiphysics: Simulating Microstructure Evolution

Discover how COMSOL Multiphysics' Phase-Field interface enables sophisticated simulation of microstructure evolution, including dendritic solidification, grain growth, and phase transformations in materials science applications.

By Jeff 99 views