The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS

1997 ◽  
Vol 96 (2) ◽  
pp. 75-83 ◽  
Author(s):  
Wenjian Liu ◽  
Gongyi Hong ◽  
Dadi Dai ◽  
Lemin Li ◽  
Michael Dolg
Keyword(s):  
Density Functional ◽  
Program Package ◽  
Functional Program

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program

2016 ◽  
Vol 38 (4) ◽  
pp. 238-249 ◽  
Author(s):  
Danny Schlüns ◽  
Mirko Franchini ◽  
Andreas W. Götz ◽  
Johannes Neugebauer ◽  
Christoph R. Jacob ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Program ◽  
Functional Theory ◽  
Slater Function ◽  
Analytical Gradients ◽  
Amsterdam Density Functional

DevelopingWinXPRO: a software for determination of the multipole-model-based properties of crystals

2014 ◽  
Vol 47 (6) ◽  
pp. 2086-2089 ◽  
Author(s):  
Adam I. Stash ◽  
Vladimir G. Tsirelson
Keyword(s):  
Computer Program ◽  
Electron Density ◽  
Density Functional ◽  
Atomic Displacement ◽  
Program Package ◽  
The Other ◽  
Output Data ◽  
Crystal Properties ◽  
Experimental Electron Density

The new release of the computer program packageWinXPRO v.3xfor determination of the crystal properties from parameters of the multipole-modeled experimental electron density and anharmonic atomic displacement coefficients is described. The set of properties is significantly extended by using the density functional and information theories. In addition, a built-in multi-functional viewer and programs to display the output data, including the mapping of the chosen functional bonding descriptors onto surfaces of the other properties, are included.

Magnetic Properties of Mn Doped NiO

2008 ◽  
Vol 55-57 ◽  
pp. 857-860 ◽  
Author(s):  
Ekaphan Swatsitang ◽  
A. Pimsawat
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Plane Wave ◽  
Density Functional ◽  
Program Package ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Mn Doped

ABINIT program package based on Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) and plane wave basis set are used to calculate the magnetic properties of Mn doped NiO. It was found that the magnetic properties of Mn doped NiO were changed from anti-ferromagnetic (pure NiO) to ferromagnetism. Increasing the concentrations of Mn, the magnetization of Mn doped NiO were increased (Ni31MnO32 = 66.69 µB, Ni30Mn2O32 = 69.59 µB and Ni29Mn3O32 = 72.42 µB).

The Beijing Density Functional (BDF) Program Package: Methodologies and Applications

2003 ◽  
Vol 02 (02) ◽  
pp. 257-272 ◽  
Author(s):  
Wenjian Liu ◽  
Fan Wang ◽  
Lemin Li
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Program Package ◽  
Basis Set ◽  
Molecular Systems ◽  
Technical Issues

The Beijing Density Functional (BDF) program package is such a code that can perform nonrelativistic, one-, two-, and four-component relativistic density functional calculations on medium-sized molecular systems with various functionals in most compact and yet sufficient basis set expansions. The mergence of different approaches in a single code facilitates direct and systematic comparisons between different Hamiltonians, since they share all the same numerical and technical issues. In this account, the methodologies adopted in the code will be discussed in great detail and some applications of the code will be briefly presented.

The structures and properties of tetrafluoromethane, hexafluoroethane, and octafluoropropane using the AIMPRO density functional program

2003 ◽  
Vol 121 (2) ◽  
pp. 193-199 ◽  
Author(s):  
Robert W Zoellner ◽  
C.D Latham ◽  
J.P Goss ◽  
William G Golden ◽  
R Jones ◽  
...  
Keyword(s):  
Density Functional ◽  
Functional Program ◽  
Structures And Properties

Development of a new density functional program for all-electron calculation of proteins

1997 ◽  
Vol 63 (1) ◽  
pp. 245-256 ◽  
Author(s):  
Fumitoshi Sato ◽  
Yasuhiro Shigemitsu ◽  
Isao Okazaki ◽  
Shuuichi Yahiro ◽  
Masahiro Fukue ◽  
...  
Keyword(s):  
Density Functional ◽  
Functional Program
Sign in / Sign up

Export Citation Format

Share Document