Asmus's Material Calculation Science Program Development Service
We will develop program software for scientific and technological calculations related to atoms and molecules, tailored to individual customer requests.
We develop scientific computing programs, including the atomic-scale material simulation "matelier" and the first-principles band calculation software "PHASE/0," with functionality enhancements and customizations for specific customer applications, as well as simulation software related to atoms and molecules. ――――――――――――― Main Achievements ◆ Program Development and Environment Setup - Development of a dielectric function calculation program using the disorder phase approximation - Addition of constant pressure molecular dynamics functionality to the first-principles electronic state calculation program - Memory reduction for vdWDF calculation functionality - Algorithm improvements for non-local potential calculations - Acceleration of hybrid functional calculation functionality - Improvements to antiferromagnetic calculation functionality and restructuring of subroutines - Development of data analysis programs for semiconductor inspection equipment - Development of numerical computation libraries (for acceleration and high precision) - Advanced parallelization for large-scale parallel computing (algorithm selection considering hardware characteristics) - Setup of computing environments for first-principles band calculations - Functionality expansion for Wannier90 ◆ Data Preparation - Optimization of pseudopotentials for first-principles band calculations - Creation of potential tables for LAMMPS
- 企業：アスムス
- 価格：Other
