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SIMUNE Questionnaire

ASAP is a comprehensive platform designed for modeling material properties, integrating various software tools like SIESTA to streamline simulations for both academic and industrial users. The document includes a survey aimed at gathering user feedback on their interests in specific capabilities and calculators related to material properties. It also invites users to specify their company's industrial and research interests to enhance the platform's offerings.

Uploaded by

Mathusuthanan Mariilayaraja
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7 views6 pages

SIMUNE Questionnaire

ASAP is a comprehensive platform designed for modeling material properties, integrating various software tools like SIESTA to streamline simulations for both academic and industrial users. The document includes a survey aimed at gathering user feedback on their interests in specific capabilities and calculators related to material properties. It also invites users to specify their company's industrial and research interests to enhance the platform's offerings.

Uploaded by

Mathusuthanan Mariilayaraja
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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ASAP is a robust and universal platform for modelling materials properties.

ASAP is composed of a set of tools


and modules developed around different software packages, including SIESTA, to facilitate their use for
academic and industrial users. ASAP also automatizes the workflow needed to simulate particular material
properties and selected industrial problems.
The following survey will help us to understand user interests and needs. Thank you in advance for your
feedback.

ASAP CAPABILITIES
Please indicate your level of interest on the following items by rating them on a scale from 1 to 5.

Indifferent Strong
interest

1 2 3 4 5

Phonon calculation □ □ □ □ □

Optical properties of materials □ □ □ □ □

Prediction of elastic properties of materials (bulk modulus…) □ □ □ □ □

Potential Energy Surface (PES) □ □ □ □ □

Prediction of activity and selectivity of catalytic reactions: □ □ □ □ □


heterogeneous catalysis

homogeneous catalysis □ □ □ □ □

Ferroelectric material properties (polarization and □ □ □ □ □


hysteresis…)

Characterization of surface coverage at T, P conditions □ □ □ □ □

Prediction of nanoparticle shapes (including free energy □ □ □ □ □


study and Wulff construction)

Characterization of topological materials (Z2 invariant, spin □ □ □ □ □


texture…)

Simulation of Scanning Tunneling Microscopy (STM) □ □ □ □ □

www.simuneatomistics.com
processes

Automatization of material screening to search candidate □ □ □ □ □


materials with target properties

ASAP CALCULATORS
Please checkmark in the following lists only those items that are of interest for you

Implementation of GUI to facilitate the use the following codes:

www.simuneatomistics.com
Basic DFT SIESTA calculations □

Advanced DFT SIESTA calculations □

TranSIESTA (for electronic transport) □

Ab-initio Molecular Dynamics with □


SIESTA

Time-Dependent DFT code □

Kinetic Monte Carlo code □

SIESTA Calculator. Implementation of the following features in SIESTA,

Indifferent Strong
interest

1 2 3 4 5

GPU-accelerated computing □ □ □ □ □

Implicit solvent model □ □ □ □ □

Chemical potential □ □ □ □ □

ESP charge □ □ □ □ □

Other desirable features:

ASAP: VISUALIZATION & ANALYSIS OF RESULTS


Please checkmark in the following lists only those items that are of interest for you

Structure modeling automatization (using databases and build-in functions) of:

www.simuneatomistics.com
Molecular systems □

Bulk □

Surfaces □

Polymer chains □

Carbon Nanotubes □

Topological materials □

Tools for visualization of:

www.simuneatomistics.com
Basis set orbitals for SIESTA □

Density and Projected Density Of □


States (DOS & PDOS)

Band structure □

Unfolded band structure □

Band structure with orbital projections □

COOP/COHP □

Local Density Of State (LDOS) □

Electrostatic potential map □

Charge density □

Atomic charge analysis □

Analysis tools related with:

Convergence of input parameters of DFT codes (k-points, vacuum, mesh cutoff…) □

Effective mass calculation □

Band Gap □

Please cite any other function that you would like to be implemented in a simulation software:

www.simuneatomistics.com
COMPANY’S INDUSTRIAL INTERESTS / RESEARCH INTERESTS
Please list your company’s industrial / research interests as well as applications, materials and methods
employed by your company, e.g. heterogeneous catalysis on nanoparticles or polymer surface deformation
properties.

Date:

www.simuneatomistics.com

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