FAQs

The ASAP Academic License is specifically designed for university research groups engaged in non-commercial activities. To qualify for academic pricing, your institution and research must meet the following criteria:

• Non-Commercial Research: Your activities must be purely academic. Commercial activities, including product development, commercial consulting, or research in collaboration with corporate entities, require an industry license.
  
• Public Domain Results: “Academic research” implies that your work is non-confidential and that the resulting data may be published in the public domain without restriction.
• Degree-Granting Status: Academic pricing is reserved for institutions primarily engaged in teaching and training degree-seeking students (e.g., Universities and Institutes of Technology).

Note: Non-degree-granting research sites or national laboratories that use the software for general research purposes typically do not qualify for academic pricing and should contact us for a research institution quote.

Pricing for ASAP depends on the license duration (annual or perpetual), the type of use (academic or industry), and the specific product tier (ASAP HTEP, ASAP Pro, or ASAP Pro Transport).

Academic prices for node-locked licenses (an ASAP license tied to a specific computer or device, allowing use only on that machine) for Europe are indicated on our website: View ASAP Academic Pricing for Europe.

Contact us if you are interested in acquiring a floating license, which allows the software to be used on multiple machines with a limited number of simultaneous users.

If you are located outside of Europe, you may also reach out to our International Distributors for local pricing and information.

We provide various flexible and tailored licensing options for ASAP to meet the diverse needs of academic and industrial researchers.

We offer both Annual and Perpetual licenses:

• Annual licenses include maintenance (software updates and bug fixes) and standard technical support for the duration of the license.
• Perpetual licenses provide indefinite access to the software and include maintenance and technical support for the first year, with an optional yearly fee thereafter.

Usage Models:

• Node-locked licenses: These are tied to a specific computer or device.
• Floating licenses: These allow the software to be installed on multiple machines, with usage limited by the number of simultaneous users.

Module Options: Licensing can be customized based on your technical requirements, such as ASAP Pro or ASAP Pro Transport, which includes advanced modules for electronic transport simulations.

Trial Period: A 30-day free trial is available to help you evaluate the software’s workflows and analysis tools for your specific project needs.

Request your 30-day ASAP trial or contact our specialists for a personalized consultation to find the best licensing configuration for your organization

ASAP is a powerful tool for investigating how materials behave under the extreme conditions found in high-energy physics, nuclear engineering, and aerospace. By automating atomistic workflows, ASAP helps researchers predict material durability and functionality in environments where experimental testing is often dangerous or prohibitively expensive.

Applications in High-Energy Research:

• Radiation Effects: Use ASAP to execute quantum-accurate “collision experiments” on individual atoms.
• Detector Design: Optimize the electronic and optical properties of materials to improve the energy resolution and light yield of sensors used in medical imaging and particle detection.
• Predictive Maintenance: Evaluate how high-energy environments impact the long-term structural integrity of components to predict operational lifespans.

Here are a few examples of how ASAP can be applied to solve challenges in high-energy environments:

• High-Energy Sensing: Scintillators
  Learn how ASAP can be used to accelerate the discovery and performance characterisation of scintillator materials for high-energy physics.
• Migration and Clustering in High-Energy Environments
  See how atomistic simulations with ASAP reveal the mechanisms behind defect migration and material degradation.
• Predicting Component Lifetime in High-Energy Environments
  Discover how ASAP helps predict the durability of materials subjected to the extreme conditions of nuclear and high-energy applications.

Request your 30-day ASAP trial or Consult our experts about your electronic material challenges.

ASAP streamlines simulations to accelerate the design and qualification of electronic materials. It offers several specialised capabilities to bridge the gap between material properties and real-world performance:

• Electronic Property Prediction: Precisely calculate Band Structures, Density of States (DOS), and Energy Gaps to determine a material’s fundamental ability to conduct or insulate.
• Transport Modelling: Predict electronic transport at the nanoscale, including the generation of current-voltage (I-V) curves and transmission spectra.
• Dopant and Defect Analysis: Assess how impurities, vacancies, or intentional doping influence the electronic performance and stability of a material.
• Interface and Surface Properties: Analyse critical interfaces and surface behaviours essential for next-generation solar cells and advanced electronic components.

Here are a few examples of how ASAP is applied to solve specific challenges in modern electronics:

• Modelling I-V Characteristics of FTJ (Ferroelectric Tunnel Junctions):
  Potential application in the field of information storage and processing, in particular for in-memory and neuromorphic computing architectures
• The hBN Story: A Quantum Material
  Investigates hexagonal Boron Nitride, a critical wide-bandgap material used as a dielectric or substrate in 2D electronics and van der Waals heterostructures.
• Tuning Electronic and Magnetic Properties of TMDCs (Transition Metal Dichalcogenides):
  Focuses on 2D semiconductors, which are primary candidates for transistor channels and flexible electronics.

Request your 30-day ASAP trial or Consult our experts about your electronic material challenges.

SIMUNE offers a complimentary 30-day trial of the ASAP software.

This trial provides you with full functionality, allowing you to explore the complete range of features, automated workflows, and analysis tools. It is designed to help you determine how effectively ASAP meets your specific research objectives or industrial project requirements before committing to a purchase.

Request your 30-day ASAP free trial here

Yes. The software features a robust graphical user interface (GUI) designed for intuitive operation and ease of use.

The GUI allows users to manage simulations without the need for command-line expertise. It guides you through every stage of the modelling process:

• Preparation: Effortlessly set up input files and material structures.
• Execution: Submit calculations and monitor their progress in real-time.
• Analysis: Visualise results and extract data through integrated post-processing tools.

This approach makes advanced atomistic modelling accessible to both beginners and experienced researchers, streamlining the workflow and significantly reducing the risk of manual errors.

Ready to see how ASAP can streamline your materials modelling?

We offer a trial version so you can explore the interface and test our workflows with your specific research systems.
Request your ASAP trial today

The number of atoms you can simulate depends on the engine you choose. ASAP connects to two DFT codes that use different methods to calculate electronic structures:

1. SIESTA (LCAO Approach)
SIESTA uses a Linear Combination of Atomic Orbitals (LCAO) basis set.
Strengths: This approach is highly efficient and features linear scaling of computational cost with respect to the number of atoms.
System Size: Because of the localized nature of the basis set, it is the ideal choice for large-scale systems containing several hundred or even thousands of atoms.
Use Case: Ideal for large biological molecules, nanostructures, and complex interfaces where the scale of the system makes other methods prohibitively slow.

2. Quantum ESPRESSO (Plane Wave Approach)
Quantum ESPRESSO (QE) utilizes a Plane Wave (PW) basis set.
Strengths: Plane waves are spatially uniform and provide a systematic way to reach the “complete basis set” limit, making them highly reliable for high-precision calculations.
Limitations: The computational cost of PW methods typically scales more steeply (O(N$^3$)) than LCAO. This generally limits the practical system size to a few hundred atoms, depending on the available HPC resources.
Use Case: Best suited for high-precision bulk properties, complex magnetic states, or systems where absolute convergence is the primary goal.

• Density Functional Theory (DFT)
  As the fundamental ab initio method within ASAP, DFT allows for high-accuracy calculations of electronic structures, interatomic forces, and total energies. ASAP provides a seamless interface with DFT codes SIESTA and Quantum ESPRESSO, streamlining the path from setup to results.
• Molecular Dynamics (MD)
  ASAP performs MD simulations to study the dynamic evolution of a system over time. It supports various statistical ensembles essential for simulating realistic material behaviour at finite temperatures:
  – NVE: Constant number of atoms, volume, and energy.
  – NVT: Constant temperature (canonical ensemble).
  – NPT: Constant pressure and temperature (isobaric-isothermal ensemble).
• Non-Equilibrium Green’s Function (NEGF)
  For electronic transport properties, ASAP incorporates the NEGF formalism, specifically through the TranSIESTA engine. This method is the gold standard for calculating:
  – I-V Characteristics: Current-voltage relationships in nanoscale systems.
  – Transmission Functions: Understanding electron flow through molecular junctions or semiconductor interfaces.
• Nudged Elastic Band (NEB)
  The NEB method is used to identify minimum energy paths (MEPs) and transition states between known reactants and products. This is key for calculating activation energies and providing detailed insights into chemical reaction mechanisms or atomic diffusion processes.

Not sure which method is best for your material challenge?
Whether your research requires high-accuracy DFT ground-state calculations or complex transport simulations via NEGF, our team of specialists can help you select the most efficient computational approach for your specific system.

Consult our scientific team about your modelling requirements.

ASAP is a versatile platform with no inherent limitations regarding the chemical composition or structural complexity of the systems you wish to study. It is designed to simulate a vast array of systems across multiple domains, including:

• Metals and Alloys: From high-purity metals to complex multi-component alloys used in structural engineering and aerospace applications.
• Semiconductors: Essential for the design of electronic components, including bulk materials, nanostructures, and active devices.
• Nanomaterials: Study the unique physical and chemical properties of nanoparticles, nanotubes, graphene, and other 2D materials.
• Ceramics: Including oxides, nitrides, and other non-metallic inorganic materials used in high-temperature or electronic environments.
• Thin Films and Surfaces: Detailed analysis of surface chemistry, catalysis, and the interfaces between dissimilar materials.
• Polymers and Macromolecules: Investigating the configuration and behaviour of long-chain molecules for materials science and chemical engineering.
• Biological Molecules: Simulating proteins, DNA, and other complex biomolecular systems to understand their structural dynamics and functions.

Not sure if your specific material system is supported?

Whether you are working with complex heterostructures, novel 2D materials, or specialized alloys, our team can help you determine the optimal modelling strategy. Consult our experts to discuss your material challenges

Electronic Properties: Calculate total energy, HOMO/LUMO levels, band structures, and Density of States (DOS). Analyse electrostatic potential and charge distribution to understand chemical reactivity and bonding.

Structural & Mechanical Properties: Determine equilibrium structures through advanced geometry optimization of atomic positions and lattice parameters. Extract critical mechanical data, such as the bulk modulus, to predict material durability.

Optical Properties: Characterize the optical response and light-matter interactions, essential for the development of next-generation optoelectronics and photonics.

Thermal & Vibrational Properties: Perform Molecular Dynamics (MD) simulations to study behaviour at finite temperatures. Calculate phonon band structures and vibrational modes to assess thermal conductivity and phase stability.

Transport Properties: Evaluate electronic transport metrics, including transmission functions, to analyse and optimize the performance of nanoscale electronic devices.

Not sure if ASAP fits your workflow?
Our team can help you determine the best modelling approach for your specific project. Contact our experts to discuss your research goals.

The use of linear combination of numerical atomic orbitals makes SIESTA a flexible an efficient DFT code. SIESTA is able to produce very fast calculations with small basis sets, allowing computing systems with a thousand of atoms. At the same time, the use of more complete and accurate bases allows to achieve accuracy comparable to those of standard plane waves calculations, still at an advantageous computational cost.

The characteristics of DFT code SIESTA are:

• It uses the standard Kohn-Sham self-consistent density functional method in the local density (LDA-LSD) or generalized gradient (GGA) approximations.
• It uses norm-conserving pseudopotentials in their fully nonlocal (Kleinman-Bylander) form.
• It uses atomic orbitals as a basis set, allowing unlimited multiple-zeta and angular momenta, polarization and on-site orbitals. Finite-support basis sets are the key for calculating the Hamiltonian and overlap matrices in O(N) operations.
• It projects the electron wavefunctions and density onto a real-space grid in order to calculate the Hartree and exchange-correlation potentials and their matrix elements.
• Besides the standard Rayleigh-Ritz eigenstate method, it allows the use of localized linear combinations of the occupied orbitals (valence-bond or Wannier-like functions), making the computer time and memory scale linearly with the number of atoms. Simulations with several hundred atoms are feasible with modest workstations.
• It is written in Fortran 95 and memory is allocated dynamically. It may be compiled for serial or parallel execution (under MPI).

ASAP is designed to interface with the SIESTA DFT code

SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

Information and credits on: https://siesta-project.org/siesta/