The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method

2003 ◽  
Vol 118 (13) ◽  
pp. 5776-5792 ◽  
Author(s):  
Motoi Tobita ◽  
So Hirata ◽  
Rodney J. Bartlett
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Fast Multipole Method ◽  
Two Dimensional ◽  
Fast Multipole ◽  
Functional Theory ◽  
Hartree Fock ◽  
Energy Gradient ◽  
Multipole Method

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

2015 ◽  
Vol 17 (7) ◽  
pp. 5000-5005 ◽  
Author(s):  
Eunjeong Yang ◽  
Hyunjun Ji ◽  
Jaehoon Kim ◽  
Heejin Kim ◽  
Yousung Jung
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electrochemical Properties ◽  
Anode Materials ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Sodium Batteries

MXenes are predicted to be a family of promising Na anode materials with desirable electrochemical properties using density functional theory.

Sign in / Sign up

Export Citation Format

Share Document