Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method

2000 ◽  
Vol 61 (24) ◽  
pp. 16440-16453 ◽  
Author(s):  
Konstantin N. Kudin ◽  
Gustavo E. Scuseria
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Density Functional ◽  
Periodic Boundary ◽  
Fast Multipole Method ◽  
Periodic Boundary Conditions ◽  
Linear Scaling ◽  
Functional Theory ◽  
Multipole Method ◽  
Gaussian Orbitals

scholarly journals Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

2017 ◽  
Vol 19 (15) ◽  
pp. 9889-9899 ◽  
Author(s):  
Jordi Casanovas ◽  
David Zanuy ◽  
Carlos Alemán
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Dft Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Theoretical Study ◽  
Periodic Boundary Conditions ◽  
Polymer Chains ◽  
Functional Theory

The effect of counterions and multiple polymer chains on the properties and structure of poly(3,4-ethylenedioxythiophene) (PEDOT) doped with ClO4− has been examined using density functional theory (DFT) calculations with periodic boundary conditions (PBCs).

Density functional studies of small silicon clusters adsorbed on graphene

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38680-38689 ◽  
Author(s):  
Yongliang Yong ◽  
Xiping Hao ◽  
Chao Li ◽  
Xiaohong Li ◽  
Tongwei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Electronic Properties ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Functional Studies ◽  
Structural And Electronic Properties

The structural and electronic properties of small Sin clusters (n = 1–6, 10) adsorbed on graphene are studied by use of density functional theory within periodic boundary conditions.

Studying of B, N, S, Si and P Doped (5, 5) Carbon Nanotubes by the Density Functional Theory

2012 ◽  
Vol 463-464 ◽  
pp. 1488-1492 ◽  
Author(s):  
Yan Li Wang ◽  
Ke He Su ◽  
Jun Ping Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Periodic Boundary ◽  
Energy Gap ◽  
Periodic Boundary Conditions ◽  
Functional Theory ◽  
Energy Gaps ◽  
The Density Functional Theory ◽  
Metal Conductivity

The B, N, S, Si and P atoms doped single walled (5, 5) carbon nanotubes were studied by density functional theory B3LYP/3-21G (d) with the periodic boundary conditions. The ultra long tube models were calculated and the structures, energies and the band structures were obtained. The N, Si and S doped nanotubes have narrow energy gap with metal conductivity whereas B and P doped nanotubes have overlapped energy gaps with or semi-metal conductivity.

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