scholarly journals Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory

2021 ◽  
Vol 258 ◽  
pp. 107613
Author(s):  
Honghui Shang ◽  
WanZhen Liang ◽  
Yunquan Zhang ◽  
Jinlong Yang
Keyword(s):  
Perturbation Theory ◽  
Density Matrix ◽  
Density Functional ◽  
Real Space ◽  
Linear Scaling ◽  
Scaling Method ◽  
Space Density ◽  
Density Functional Perturbation Theory

scholarly journals Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains

2012 ◽  
Vol 183 (8) ◽  
pp. 1664-1673 ◽  
Author(s):  
Nobuko Ohba ◽  
Shuji Ogata ◽  
Takahisa Kouno ◽  
Tomoyuki Tamura ◽  
Ryo Kobayashi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Real Space ◽  
Linear Scaling ◽  
Functional Theory ◽  
Space Density ◽  
Overlapping Domains

scholarly journals Lattice dynamics calculations based on density-functional perturbation theory in real space

2017 ◽  
Vol 215 ◽  
pp. 26-46 ◽  
Author(s):  
Honghui Shang ◽  
Christian Carbogno ◽  
Patrick Rinke ◽  
Matthias Scheffler
Keyword(s):  
Perturbation Theory ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Real Space ◽  
Density Functional Perturbation Theory

scholarly journals Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

2015 ◽  
Vol 44 (43) ◽  
pp. 18769-18779 ◽  
Author(s):  
Philippe F. Weck ◽  
Eunja Kim ◽  
Veena Tikare ◽  
John A. Mitchell
Keyword(s):  
Mechanical Properties ◽  
Perturbation Theory ◽  
Elastic Properties ◽  
Density Functional ◽  
Mechanical Stability ◽  
Zirconium Alloys ◽  
Density Functional Perturbation Theory ◽  
Zirconium Hydrides

The elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy Pn3̄m δ-ZrH1.5 phase is not mechanically stable.

Phonon dispersion and zero-point renormalization of LiNbO3from density-functional perturbation theory

2015 ◽  
Vol 27 (38) ◽  
pp. 385402 ◽  
Author(s):  
Michael Friedrich ◽  
Arthur Riefer ◽  
Simone Sanna ◽  
W G Schmidt ◽  
Arno Schindlmayr
Keyword(s):  
Perturbation Theory ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Zero Point ◽  
Density Functional Perturbation Theory
Sign in / Sign up

Export Citation Format

Share Document