scholarly journals Spherical potential functional theory

2021 ◽  
Vol 155 (14) ◽  
pp. 144108
Author(s):  
Á. Nagy
Keyword(s):  
Functional Theory ◽  
Potential Functional Theory ◽  
Spherical Potential

AN ITERATION SCHEME FOR CALCULATING TRANSPORT PROPERTIES OF MOLECULAR SYSTEMS

2007 ◽  
Vol 06 (04) ◽  
pp. 975-984
Author(s):  
XIZHANG YI ◽  
RUIQIN ZHANG ◽  
WEI FAN ◽  
XIAOHONG ZHANG
Keyword(s):  
Experimental Data ◽  
Coulomb Potential ◽  
Iteration Method ◽  
Molecular System ◽  
Iteration Scheme ◽  
Functional Theory ◽  
Molecular Systems ◽  
Current Voltage ◽  
General Systems ◽  
Spherical Potential

An iteration method of functional theory is used to solve Poisson equation self-consistently in order to determine the retarded and advanced Green's function of a molecular system. The approach is demonstrated using a system with a spherical potential. The retarded and advanced Green's functions are calculated and the determined current–voltage results compare well with experimental data for the system involving Coulomb potential. The approach is expected to find wide applications in general systems.

scholarly journals Chemical potential-functional-theory about the properties of one-dimensional Hubbard model at finite temperature

2017 ◽  
Vol 66 (12) ◽  
pp. 126701
Author(s):  
Lu Zhan-Peng ◽  
Wei Xing-Bo ◽  
Liu Tian-Shuai ◽  
Chen A-Hai ◽  
Gao Xian-Long
Keyword(s):  
Hubbard Model ◽  
Finite Temperature ◽  
Chemical Potential ◽  
Functional Theory ◽  
One Dimensional ◽  
Potential Functional Theory

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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