Density functional theory for inhomogeneous polymer systems. I. Numerical methods

Amalie L. Frischknecht; Jeffrey D. Weinhold; Andrew G. Salinger; John G. Curro; Laura J.Douglas Frink; John D. McCoy

doi:10.1063/1.1518685

Density functional theory for inhomogeneous polymer systems. I. Numerical methods

Amalie L. Frischknecht
, Jeffrey D. Weinhold
, Andrew G. Salinger
, John G. Curro
, Laura J.Douglas Frink
, John D. McCoy

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

Abstract

A new computational technique for studying inhomogeneous polymer systems using density functional theory is presented. Tests on hard chains near hard wall showed that the method is accurate and efficient. The method could be generalized to more atomistic polymer models.

Original language	English
Pages (from-to)	10385-10397
Number of pages	13
Journal	Journal of Chemical Physics
Volume	117
Issue number	22
DOIs	https://doi.org/10.1063/1.1518685
State	Published - Dec 8 2002
Externally published	Yes

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title = "Density functional theory for inhomogeneous polymer systems. I. Numerical methods",

abstract = "A new computational technique for studying inhomogeneous polymer systems using density functional theory is presented. Tests on hard chains near hard wall showed that the method is accurate and efficient. The method could be generalized to more atomistic polymer models.",

author = "Frischknecht, \{Amalie L.\} and Weinhold, \{Jeffrey D.\} and Salinger, \{Andrew G.\} and Curro, \{John G.\} and Frink, \{Laura J.Douglas\} and McCoy, \{John D.\}",

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AU - Frischknecht, Amalie L.

AU - Weinhold, Jeffrey D.

AU - Salinger, Andrew G.

AU - Curro, John G.

AU - Frink, Laura J.Douglas

AU - McCoy, John D.

PY - 2002/12/8

Y1 - 2002/12/8

N2 - A new computational technique for studying inhomogeneous polymer systems using density functional theory is presented. Tests on hard chains near hard wall showed that the method is accurate and efficient. The method could be generalized to more atomistic polymer models.

AB - A new computational technique for studying inhomogeneous polymer systems using density functional theory is presented. Tests on hard chains near hard wall showed that the method is accurate and efficient. The method could be generalized to more atomistic polymer models.

UR - https://www.scopus.com/pages/publications/0037045203

U2 - 10.1063/1.1518685

DO - 10.1063/1.1518685

M3 - Article

SN - 0021-9606

VL - 117

SP - 10385

EP - 10397

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 22

ER -

Density functional theory for inhomogeneous polymer systems. I. Numerical methods

Abstract

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