Calculation of Elongated Carbon Structures with Density Functional Theory and Fast Poisson Solver

被引：0

作者：

Zuzovski, M. ^{[1
]}

Boag, A. ^{[1
]}

Slepyan, G. ^{[1
]}

Poullet, P. ^{[2
]}

Natan, A. ^{[1
]}

机构：

[1] Tel Aviv Univ, Dept Phys Elect, IL-69978 Tel Aviv, Israel

[2] Univ Antilles, LAb Math Info & Applicat LAMIA, Pointe A Pitre 97157, Guadeloupe, France

来源：

PROCEEDINGS OF THE 2015 INTERNATIONAL CONFERENCE ON ELECTROMAGNETICS IN ADVANCED APPLICATIONS (ICEAA) | 2015年

关键词：

DIFFERENCE-PSEUDOPOTENTIAL METHOD; ELECTRONIC-STRUCTURE CALCULATIONS; ALGORITHM;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The solution of the Poisson equation is an essential stage in the calculation of quantum properties of materials as it appears both in the electrostatic Hartree term and in the Fock exchange operator. We discuss here an integral method for the calculation of Poisson potential and demonstrate its integration with a Density Functional Theory (DFT) code. We show some results on elongated carbon chains.

引用

页码：903 / 906

页数：4

共 50 条

[31] New Parallelized DelPhi: Fast and Efficient Poisson-Boltzmann Solver to Calculate Electrostatics of Large Supramolecular Structures
Li, Chuan
Zhenirovskyy, Maxim
Li, Lin
Alexov, Emil
BIOPHYSICAL JOURNAL, 2012, 102 (03) : 270A - 270A
[32] Density Functional Theory Calculation of the Absorption Properties of Brown Carbon Chromophores Generated by Catechol Heterogeneous Ozonolysis
Magalhaes, Ana Catarina O.
Esteves da Silva, Joaquim C. G.
da Silva, Luis Pinto
ACS EARTH AND SPACE CHEMISTRY, 2017, 1 (06): : 353 - 360
[33] Density functional theory calculation of the DI optical center in SiC
Eberlein, T. A. G.
Jones, R.
Oberg, S.
Briddon, P. R.
PHYSICAL REVIEW B, 2006, 74 (14)
[34] Synthesis and Density Functional Theory (DFT) Calculation of Haptens for PAHs
Liu Yuan-Yuan
Lv Kun-Zhi
Li Yi
Nan Qiu-Li
Xu Jin-Yuan
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 38 (02) : 171 - 186
[35] Calculation of phonons in real-space density functional theory
Sharma, Abhiraj
Suryanarayana, Phanish
PHYSICAL REVIEW E, 2023, 108 (04)
[36] Density functional theory calculation of barrier to ligand binding in myoglobin
McMahon, BH
Stjkovic, BP
Frauenfelder, H
Hay, PJ
Martin, RL
Garcia, A
BIOPHYSICAL JOURNAL, 1999, 76 (01) : A23 - A23
[37] Calculation of Lipophilicity of Organophosphate Pesticides Using Density Functional Theory
Magomedov, Kurban E.
Zeynalov, Ruslan Z.
Suleymanov, Sagim, I
Tataeva, Sarizhat D.
Magomedova, Viktoriya S.
MEMBRANES, 2022, 12 (06)
[38] Synthesis and Density Functional Theory(DFT) Calculation of Haptens for PAHs
刘媛媛
吕坤志
李壹
南秋利
许金媛
Chinese Journal of Structural Chemistry, 2019, 38 (02) : 171 - 186
[39] Density functional theory calculation of fracture surfaces of siderite and hematite
Yuan, Zhitao
Zhang, Chen
Li, Lixia
Xu, Xinyang
Wang, Xuming
POWDER TECHNOLOGY, 2020, 376 : 373 - 379
[40] Calculation of molecular chiroptical properties using density functional theory
Cheeseman, James R.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233

← 1 2 3 4 5 →