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
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basic information
In addition to customizing the package software "PHASE/0" that runs on Windows PCs and Linux PC clusters, we also develop program software for scientific and technological calculations related to atoms and molecules. Please feel free to contact us for library maintenance, speed enhancements, and any feature expansions you may want.
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Please contact us for a quotation.
Applications/Examples of results
**Customer Feedback** ----------------------------------------------------------------- Request Subject: Function Extension for Wannier90 / Delivery Time from Order: Just under 1 month ----------------------------------------------------------------- I frequently use Wannier90, which is a code that creates localized Wannier functions in real space from Bloch wave functions obtained through first-principles band calculations. However, a challenge has been the lack of localization that considers symmetry. When I consulted about this issue, I received a very prompt extension of the desired functionality, which was extremely helpful. I would like to request assistance again if another project arises. Thank you very much.
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Company information
<We develop, sell, and support nano-material simulation software and conduct contract analysis.> Asmus Corporation is a company specializing in material simulation. We assist in material development at the atomic scale using first-principles band calculations, molecular dynamics simulations, and more. We target semiconductors, dielectrics, magnetic materials, organic compounds, metals, ceramics, and amorphous materials for interpreting experimental results and predicting the physical properties of new materials. We offer flexible responses tailored to our clients' challenges through contract calculations, software implementation, and consulting services. If you are considering using simulations for material exploration or if you are facing challenges with your current simulations, please feel free to contact us.