Tags :Linux Scientific Software

Gaussian 16 for Linux | Advanced Computational Chemistry & Electronic Structure Modeling Software Gaussian 16 for Linux is a comprehensive, high-performance computational chemistry software package widely used for electronic structure modeling and quantum chemical calculations. It provides researchers with a broad range of methods to predict the energies, molecular structures, vibrational frequencies, and molecular properties of chemical systems. Core Functionality Overview: Comprehensive Quantum Chemistry Methods: Implements a wide array of ab initio, density functional theory (DFT), semi-empirical, and molecular mechanics methods for accurate modeling of molecules and reactions. Prediction of Molecular Properties & Spectra: Calculates a variety of molecular properties including NMR chemical shifts, optical rotation, Raman and IR spectra, and thermodynamic parameters. High-Performance Parallel Computing: Optimized for parallel execution...

QuantumATK 2025.06 For Linux | Atomic-Scale Modeling & Nanoelectronics Simulation Platform QuantumATK 2025.06 for Linux is a cutting-edge, Linux-native software platform for atomic-scale modeling and simulation of nanomaterials and nanoelectronic devices. It enables researchers and engineers to predict and analyze electronic, thermal, and quantum transport properties from first principles. Core Functionality Overview: First-Principles & Empirical Simulations: Combines density functional theory (DFT), semi-empirical methods, and classical force fields in a unified workflow to model material properties and device behavior across different scales. Advanced Nanoelectronics & Transport Analysis: Features specialized tools for simulating quantum transport in nanoscale devices, including NEGF (Non-Equilibrium Green’s Function) methods for accurate current-voltage characteristics. Integrated Multiscale Modeling Environment: Provides a seamless environment for building atomic structures (crystals, surfaces,...