Sanam: Best regards. Quantum ATK coupled with Synopsis TCAD is a powerful tool to simulate quantum transport in nanoscale devices. The link is: https://docs.quantumatk.com/tutorials/coupling_atk_with_synopsys_tools/coupling_atk_with_synopsys_tools.html

In addition, you should read the first pdf attached here with all the information of Quantum ATK features. Integrate Quantum ATK features with Quantization models of Chapter 14 of Synopsis TCAD manual also attached (density gradient quantization model, modified local density approximation, quantum well quantization model as listed in Chapter 14 of this manual).

Next, the second attached pdf is NanoHub's NEMO-1D TCAD tool that you may also try to use for TCAD simulation. The third attachment coming out of presentation of Professor Dr. Gerhard Klimeck should give you more clues about selecting the right TCAD tool from Purdue University's NanoHub resources.

Several other universities use different version of TCAD tool for quantum transport simulation, one such TCAD tool is provided in the 4th attachment.

A NTRS paper discussing the suitability of TCAD tools in quantum transport simulation is attached as 5th attachment.

If these resources are useful for your question, please recommend my answer.

Sincerely,

Dr. Nabil Shovon Ashraf

Associate Professor

SAC 932

Department of ECE

North South University

Dhaka, Bangladesh.

Dear Sanam,

There exist a variety of quantum device simulators, from the Academia and various companies. I add to the above list, the following quantum simulators:

- NanoDsim (from Nano Academic Technologies)

-NEMO5 (NEGF),

-OMEN (usually with CP2K ),

-VASP

-Espresso

-ABINIT

- Smeagol

- SIESTA and TranSIESTA

Note that some of these simulators can only find out the E(k) of materials i.e., the ground state at equilibrium (usually using Density functional theory DFT or its extensions) and others can solve the transport problems in complete devices (usually using NEGF or DFT-NEGF). Other quantum simulators are solving the Quantum-BTE or Wigner-BTE (WBTE), usually with Monte Carlo techniques, like Archimedes.

For more details, refer to Chapter 4 of my Book:

https://www.igi-global.com/chapter/quantum-transport-theory-of-charge-carriers/180818

Hi Sanam,

:You may take a look at "nextnano" too. Here is the link

https://www.nextnano.de/nextnano3/

Thanks a lot. Your answers were very helpful.

Neda Nouri Muhammad Hamza El-Saba Nabil Shovon Ashraf

Dear Sanam,

As my Book may not be completely accessible for free, here is a quick review of the famous quantum simulators:

Among other techniques, the quantum simulators employ the NEGF together with the TB and DFT calculations for atomistic modeling of nano-devices. For instance, the Vienna ab initio Simulation Package (VASP) is a program for atomic scale modeling, of electronic structures, from first principles. VASP employs a sophisticated transformation of the K-S equations on the basis of projector-augmented wave (PAW) method. Also, ABINIT is an ab initio package which allows finding the band structure of electronic and molecular systems by DFT, using pseudo-potentials and a planewave basis. Excited states and spectra are computed by the Many-Body Perturbation Theory (MBPT). Therefore, it implements the GWA and the Bethe-Salpeter equation (BSE) to describe the excited states in finite atomic and molecular systems.

Smeagol is also an ab initio transport code based on a combination of DFT and NEGF. In addition, Quantum ESPRESSO is an integrated suite of codes for band-structure calculations and materials modeling at the nanoscale. It is also based on DFT and pseudopotential method. There are other software tools to perform DFT simulations, such as SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms). SIESTA is a program to perform band structure calculations of solids by ab initio methods, such as DFT, and molecular dynamics. The SIESTA uses periodic boundary condition in its calculations (e.g., of the K-S equation, with LCAO) in three dimensions. This is suitable for infinite and periodic systems such as bulk semiconductors. However, it can also be used to describe nanostructures and molecules with large unit cells (or supercells). Using the supercell concept, the wavefunction can be written as a product of a cell-periodic part and a wavelike part. This program has been extended to compute the material conductance by Green’s functions in a new package called: TranSIESTA.

Another open tool, which illustrates the NEGF approach, is called NEMO (Nano-Electronic MOdeling), from Texas Instruments and Raythgeon. The NEMO simulator calculates the atomic structure by tight-binding (TB) method. The current version of NEMO (NEMO5) is intended to be a nanoelectronics simulation toolbox (Steiger et al, 2012). Also CP2K is a DFT-NEGF package for studying transport phenomena in semiconductors from first-principles. CP2K is usually combined with OMEN, which is a quantum simulator for semiconductor structures and nanodevices. OMEN was originally developed by Mathieu Luisier under the name Greensolver (Villani et al, 2015). It includes a 2D/3D Schrodinger-Poisson solver based on the sp3d5s* TB model. Another interesting open code that implements DFT and GWA is called MOLGW (Bruneval et al, 2016). MOLGW implements the many-body perturbation theory (MBPT) to describe the excited states. Therefore, it implements the GWA and the BSE to calculate the optical excitations in atomic and molecular systems (Ziaei & Bredow, 2016). NanoDsim (from Nano Academic Technologies) is also an NEGF-DFT package for modeling nanodevices starting from atomic first principles. The DFT of NanoDsim is based on the TB method. NanoDsim implements a semi-local exchange that accurately predicts band gaps and dispersions for many important semiconductors and insulators. It is specially designed for simulating solid-state devices that tend to involve large number of atoms and atomistic disorder. NanoDsim implements the theory of the non-equilibrium vertex correction (NVC) and coherent potential approximation (CPA). Nanodsim have been applied for quantum transport modeling of semiconductor devices, nano-wires and spintronic devices (Zhu, Liu & Guo, 2017). Some of the atomic-scale simulation tools can be integrated with industry-proven PISCES-like device simulators. For instance, QuantumATK can be integrated with Sentaurus-TCAD through the Sentaurus Materials.