# Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.

## Abstract

This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.

- Authors:

- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

- Publication Date:

- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)

- OSTI Identifier:
- 1429801

- Report Number(s):
- SAND-2017-7107J

655084

- DOE Contract Number:
- AC04-94AL85000

- Resource Type:
- Program Document

- Country of Publication:
- United States

- Language:
- English

### Citation Formats

```
Gamble, John King, Nielsen, Erik, Baczewski, Andrew David, Moussa, Jonathan Edward, Gao, Xujiao, Salinger, Andrew G., and Muller, Richard P.
```*Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.*. United States: N. p., 2017.
Web.

```
Gamble, John King, Nielsen, Erik, Baczewski, Andrew David, Moussa, Jonathan Edward, Gao, Xujiao, Salinger, Andrew G., & Muller, Richard P.
```*Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.*. United States.

```
Gamble, John King, Nielsen, Erik, Baczewski, Andrew David, Moussa, Jonathan Edward, Gao, Xujiao, Salinger, Andrew G., and Muller, Richard P. Sat .
"Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.". United States.
doi:.
```

```
@article{osti_1429801,
```

title = {Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.},

author = {Gamble, John King and Nielsen, Erik and Baczewski, Andrew David and Moussa, Jonathan Edward and Gao, Xujiao and Salinger, Andrew G. and Muller, Richard P.},

abstractNote = {This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.},

doi = {},

journal = {},

number = ,

volume = ,

place = {United States},

year = {Sat Jul 01 00:00:00 EDT 2017},

month = {Sat Jul 01 00:00:00 EDT 2017}

}

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