SOW.docx

STATEMENT OF WORK

Project: Multiscale Modeling and Validation of Semiconductor Materials and Devices Portfolio: Modeling and simulating semiconductor materials, designs, and components

TITLE: 5-year license for software to perform quantum mechanical-based calculations of electron transport under a variety of conditions, applied fields and materials.

LAB REQUESTING SERVICE: Material Measurement Laboratory

BACKGROUND INFORMATION

A comprehensive understanding of how current and next generation materials, with realistic defects and interfaces, impact the performance of semiconductor devices is critical to U.S. Semiconductor Manufacturing. Such knowledge shall guide industry in optimizing process variables and predicting properties of novel materials, which are necessary to overcome the scaling limitations of traditional CMOS, without needing to run expensive experimental investigations. This approach shall contribute to extend America’s leadership in semiconductor technology as it involves designing, prototyping, and piloting the latest semiconductor technology. It shall also contribute to reducing the time and cost of moving from design idea to commercialization.

Modeling industry-relevant properties of advanced semiconductor heterostructures requires the use of specifically designed software tools, able to evaluate electronic, and, especially, electron transport properties at the atomistic level using quantum mechanical-based calculations. Purchasing licenses for such a software is the object of this acquisition. Examples of application of such software are calculating transmission at various electric field (bias) values and for variable defect concentrations and/or interface structures among the various layers comprising the heterostructure.

The software to perform quantum mechanical-based calculations of transport properties in nano materials shall be run on NIST-owned computer clusters, and all data produced using such a software shall be stored and shared following a CHIPS-compliant data management plan. The operating system for the software is the Linux platform.

SCOPE

The Contractor shall provide one license package for a software designed to perform quantum mechanical-based calculations of transport properties in nano materials. Such license package shall cover a 5-year period. Each license package contains 2 GUI licenses, and the capacity to concurrently run 5 density functional theory (DFT) calculations (with or without non-equilibrium Green’s function (NEGF)) and 5 ForceField jobs. This license contains full support for all the latest advanced features in QuantumATK such as fitting of machine-learned forcefields. Finally, it allows these calculations to be parallelized over 256 MPI processes in total.

The Contractor shall provide the following:

1. The Contractor shall make available for NIST personnel to install 1 license package for a quantum mechanical-based software designed to evaluate transport properties in nano materials under a variety of conditions, applied external fields (biases), electrode materials and heterostructure configurations. The contractor shall include access to the on-line version of the software user’s manual. The operating system for the software is the Linux platform. More specifically, the software must be able to perform:

a. Transport calculations using extended TranSIESTA-based method (self-energy coupling to semi-infinite leads) for two-probe systems with open boundary conditions in the transport direction, non-equilibrium Green's function (NEGF) description of the electron distribution in scattering region, self-energy calculations, scattering states method for fast contour integration in non-equilibrium (finite bias), ability to treat systems with different electrode (different by material, geometry, spin, doping, etc.).

b. Electronic structure calculations using LCAO-based density-functional theory (DFT) method, numerical atomic orbital basis sets, norm-conserving pseudopotentials of the Troullier-Martins type, noncollinear, restricted and unrestricted (spin-polarized) calculations, Hubbard U term in both LDA and GGA. Electronic structure calculations using over 300 LDA/GGA exchange-correlation functionals. Odd/even k-point grids (Monkhorst-Pack or edge-to-edge zone filling), Gamma-centered or with custom shifts. Occupation functions: Fermi, Methfessel-Paxton, Gaussian, ColdSmearing.

c. Electronic structure calculations using semi-empirical tight-binding method (DFTB-type model), built-in Slater-Koster models for group IV and III-V semiconductors (including strained models) as well as interface for input of user-defined Slater-Koster parameters.

d. Methods for accurate band gap calculations of semiconductors and insulators (MetaGGA, DFT+1/2 method and empirical "pseudopotential projector shift" method (parameters provided for Si and Ge).

e. Van der Waals capability for DFT (DFT-D2 and DFT-D3).

f. Lastly, the code shall give access to quantity as I-V curves, contact resistances, spin currents, Schottky barriers, leakage currents, transistor characteristics, tunnel magneto-resistances, charge stability diagrams, complex band structures, transition states, thermal transports and spin transfer torques. All these physical quantities are in addition to the following: effective mass analysis, density of states (DOS) with projection onto atoms and angular momenta, eigenfunctions (molecular orbitals, Bloch functions), Mulliken populations, electron density, effective potential, electrostatic potential, orbitals, electron localization function (ELF), forces and stress, total energy, stress, polarization and piezoelectric tensor, optical properties (optical absorption, dielectric function, refractive index, etc.) through the Kubo-Greenwood formalism for linear optical properties, and ballistic coherent elastic tunneling electron transport analysis.

g. The software shall be compatible with VASP

2. Such license shall cover a 5-year period.

3. Such license package shall allow to set up the calculations using a GUI interface for up to 2 users at a time. The GUI interface shall have the following capabilities:

a. Setting up the calculations, including, but not limited to:

i. Building interfaces between the materials of interest, identifying the interface structure with smallest strain.

ii. Building the semiconductor-metal open boundary condition structure needed for the electron transport calculation.

iii. Creating surfaces and passivating them, if needed

iv. Substituting individual atoms with different atomic species and/or creating vacancies (i.e., deleting specific atoms).

v. Converting a bulk structure to a device, converting a bulk structure or slab to a surface, converting a periodic structure to a molecule.

vi. Exporting the created structures in commonly used formats, so that they can be used in other codes, as needed.

vii. Providing a large database of initial atomic and molecular structures while also being able to work from user-uploaded configurations.

viii. Providing built-in plugins for building crystal structures, nanotubes, nanoribbons, nanosheets, magnetic tunnel junctions, etc.

ix. Ability to add custom-built plugins.

x. Measure tool measures distances, angles and dihedrals between atoms.

xi. Ability to manipulate an atomic structure by moving and/or rotating its fragments (groups of selected atoms).

xii. Ability to randomly displace in any direction selected atoms in the atomic structure.

b. Setting up and submitting the calculations, including generating and outputting the corresponding python script, with explicit output of all the parameters used in the simulation.

c. Visualizing results and facilitating data analysis.

4. Such license package shall allow to run concurrently up to 5 DFT calculations, including those using non-equilibrium Green’s function (NEGF) method for evaluating electronic transport. Each calculation shall be parallelizable over up to 256 MPI processes.

5. Such license package shall include online support for all features in the software.

6. The Contractor shall provide all software updates released by the manufacturer throughout the five-year period of performance. Updates shall be made available for download and installation by NIST personnel within 5 business days of release.

7. The contractor shall warrant that the software shall operate error free throughout the five-year period of performance. The warranty shall begin after acceptance.

8. The contractor shall provide online training on the software for up to five (5) personnel. On-line tutorials can be used as training tools. Training shall be provided during hours compatible with the Europe-USA time difference (for example two mornings instead of a full day) and shall be coordinated with the NIST Technical Point of Contact (TPOC) to ensure maximum availability of NIST personnel. Training is to occur within 30 days of the software installation. The training shall cover full operation of the software, to include new and updated features.

9. The contractor shall provide telephone and email technical support during normal business hours 8:00 to 2:00 pm Eastern Time except Federal Holidays. The contractor shall resolve issues within 2 business days of receipt. When requested, the contractor shall help the user modify custom scripts submitted via email.

10. Provide access to online technical support 24 hours a day, 7 days per week.

11. Software must meet NIST IT Security and Standard operating configuration requirements as follows:

The Government shall perform security assessments for authorization (A&A) and continuous monitoring, to include web, database, and operating system vulnerability scanning (as applicable) and shall inform the Contractor of identified risks associated with missing patches and/or configuration settings. The Government shall determine the risk rating of identified vulnerabilities. The Government prefers, but does not require, that the Contractor provide an action plan, and a schedule for implementing the action plan and providing and updated version of the software, at no cost to the Government, to mitigate security risks found during A&A and continuous monitoring activities not later than 90 days of NIST’s notification of security risks.

MINIMUM REQUIREMENTS

The Contractor shall provide software that meets all the technical specifications identified in the “Scope” section of this document. Experimental, prototype, or beta-version items shall not be considered.

The Contractor shall provide free-of-charge all available updates to such software during the period covered by the purchased license.

Line Item 0001:

Description: Electron Transport and Classical Atomistic software Quantity:

A. Technical Specifications

a. Software able to perform all type of calculations as described in the “Scope” section of this document. Software to run on LINUX clusters.

b. GUI tool to set up, submit (including creating the python script) the calculations, as well as visualize the results, as described in the “Scope” section of this document.

DELIVERABLES

- at least matches the technical specifications in the “Scope” section of this document.

- allows to concurrently run 5 density functional theory (DFT) calculations (with or without non-equilibrium Green’s function (NEGF)) and 5 ForceField jobs. Each calculation should be parallelizable over 256 MPI processes.

- includes a GUI tool to set up, submit and visualize the calculations/results as described in the “Scope” section of this document.

No later than ninety (90) days after award of this requirement

Electronic

Standards for Acceptance of Deliverables: Within five (5) calendars days from receipt of an updated version of the software NIST personal shall test the updated software to verify that all specifications within the SOW have been met. The contractor shall make any needed changes to the deliverables within three (3) calendar days from receipt of electronic or written comments from the TPOC.

PLACE OF PERFORMANCE

All work shall be performed at the 100 Bureau Dr., Gaithersburg, MD 20899, on all computer clusters available to the team part of the “Multiscale Modeling and Validation of Semiconductor Materials and Devices” CHIPS project.

No access to NIST buildings is needed for the Contractor, as all installation and updates shall be done on-line.

PERIOD OF PERFORMANCE/LEAD TIME

The period of performance shall be five-years from date of award.

DELIVERY TERMS

No physical delivery needed as all installation and updates shall be done via electronic transmission or on the telephone.

INSTALLATION

The software shall be installed by NIST personnel. The contractor shall be available to provide on-line support during installation, if needed.

TRAINING

The Contractor shall provide online training on the software for up to five (5) personnel. On-line tutorials can be used as training tools. Training shall be provided during hours compatible with the Europe-USA time difference (for example two mornings instead of a full day) and shall be coordinated with the NIST Technical Point of Contact (TPOC) to ensure maximum availability of NIST personnel. Training is to occur within 30 days of the software installation. The training shall cover full operation of the software, to include new and updated features.

INSPECTION & ACCEPTANCE

Within five (5) calendars days from receipt of an updated version of the software NIST personal shall test the updated software to verify that all specifications within the SOW have been met. The contractor shall make any needed changes to the deliverables within three (3) calendar days from receipt of electronic or written comments from the TPOC.

WARRANTY

The contractor shall warrant that the software shall operate error free within the base period of performance and for each option period executed. The warranty shall begin after acceptance.

PAYMENT SCHEDULE

Advance payment is not authorized. The Contractor must invoice in arrears according to the payment schedule. The Contractor shall be paid, in accordance with Net 30-day payment terms, upon receipt and acceptance of a proper invoice, in accordance with the following schedule:

100% upon successful download of the software, completion of training and final acceptance by the TPOC.

image1.jpeg