Multi-axis decomposition of density functional program for strong scaling up to 82,944 nodes on the K computer: Compactly folded 3D-FFT communicators in the 6D torus network

2019 ◽  
Vol 244 ◽  
pp. 264-276 ◽  
Author(s):  
Takahiro Yamasaki ◽  
Akiyoshi Kuroda ◽  
Toshihiro Kato ◽  
Jun Nara ◽  
Junichiro Koga ◽  
...  
Keyword(s):  
Density Functional ◽  
Scaling Up ◽  
Functional Program ◽  
Strong Scaling ◽  
Torus Network

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

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

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

2009 ◽  
Vol 87 (7) ◽  
pp. 790-797 ◽  
Author(s):  
Cory C. Pye ◽  
Tom Ziegler ◽  
Erik van Lenthe ◽  
Jaap N. Louwen
Keyword(s):  
Density Functional ◽  
Binary Solvent ◽  
Liquid Equilibrium ◽  
Functional Program ◽  
Screening Model ◽  
Density Fitting ◽  
Binary Solvent Systems ◽  
Solvent Systems ◽  
Fitting In ◽  
Amsterdam Density Functional

The conductor-like screening model for real solvents (COSMO-RS) has been implemented in the Amsterdam density functional program. The surface building routines now allow for finer discretization of the GEPOL-based surfaces, and an additional surface due to Delley has been incorporated. One problem identified is the need for accurate density fitting in the region of the surface points. Another difficulty is the need to explicitly state for which atoms the hydrogen-bonding term applies. We present some vapour–liquid equilibrium curves of binary solvent systems to demonstrate the utility of the method.

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