Quantumwise Atomistix Toolkit v11.2.2.3069-Lz0
Description:Atomistix ToolKit (ATK) from QuantumWise is a software package that offers unique capabilities for simulating electrical transport properties of nanodevices on the atomic scale. Based on an open architecture which integrates a powerful scripting language with a graphical user interface, ATK is a comprehensive platform for studies in nanoelectronics, using methods that range from both accurate quantum-mechanical first-principles and fast semi-empirical methods to classical potentials for very fast geometry optimizations and molecular dynamics calculations.
Features:
- Some stress relaxations with fcc unit cells could fail unless you used a very high k-point sampling and mesh cut-off, esp. for GGA. The new algorithm applying the unit cell symmetries also to the stress tensor, this is less of an issue now.
- Device DOS could become NaN (not a number) if the unit cell had no symmetries. This is now fixed.
- VNL/Builder: further improvements in the algorithm for converting a bulk system to a device configuration: if no periodicity is found, the user can specify it manually
- Grouping is again available from the menu in the Builder
Size: 189 MB
Links: NFO, Homepage, Torrent Search
