Data from: Accelerating self-consistent field theory of block polymers in a variable unit cell

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Persistent link to this item

https://doi.org/10.13020/D6GT1D
https://hdl.handle.net/11299/191716

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Keywords

SCFT

Newton-Raphson Method

Anderson-mixing

Numerical Solutions

Block polymers

Collection period

11/20/2016
02/20/2017

Date completed

04/20/2017

Date updated

Time period coverage

Geographic coverage

Source information

Journal Title

Journal ISSN

Volume Title

Title

Data from: Accelerating self-consistent field theory of block polymers in a variable unit cell

Published Date

2017-12-04

Authors

Arora, Akash

Morse, David C

Bates, Frank S

Dorfman, Kevin D

Group

Author Contact

Dorfman, Kevin D
dorfman@umn.edu

Type

Dataset
Simulation Data

Abstract

The data contain the results of all the SCFT calculations used to demonstrate the performance of the new algorithm that we devised in our paper: https://doi.org/10.1063/1.4986643

Description

Input files that are required to perform the SCFT calculations using the open source package called PSCF (Polymer Self-Consistent Field Theory) available at http://pscf.cems.umn.edu/. It also contains the output converged files of all the simulation tests that we ran using PSCF. More information about PSCF, including links to the user manual and source code, is available at https://morse.cems.umn.edu/morse/code/pscf/home.php.html.

Referenced by

Arora, Akash; Morse, David C.; Bates, Frank S.; Dorfman, Kevin D., "Accelerating self-consistent field theory of block polymers in a variable unit cell," The Journal of Chemical Physics 146, 244902 (2017).
https://doi.org/10.1063/1.4986643

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License

CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/

Publisher

Collections

Data Repository for U of M (DRUM)
Dorfman Group Research Data

Funding information

National Science Foundation (Grant No. DMR-1333669)

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Previously Published Citation

Suggested citation

Arora, Akash; Morse, David C; Bates, Frank S; Dorfman, Kevin D. (2017). Data from: Accelerating self-consistent field theory of block polymers in a variable unit cell. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/D6GT1D.

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