scholarly journals The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

2013 ◽  
Vol 21 (7) ◽  
pp. 074005 ◽  
Author(s):  
Deniz Gunceler ◽  
Kendra Letchworth-Weaver ◽  
Ravishankar Sundararaman ◽  
Kathleen A Schwarz ◽  
T A Arias
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Joint Density ◽  
Functional Theory ◽  
Battery Systems ◽  
Nonlinear Fluid

scholarly journals JDFTx: Software for joint density-functional theory

SoftwareX ◽  
2017 ◽  
Vol 6 ◽  
pp. 278-284 ◽  
Author(s):  
Ravishankar Sundararaman ◽  
Kendra Letchworth-Weaver ◽  
Kathleen A. Schwarz ◽  
Deniz Gunceler ◽  
Yalcin Ozhabes ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Joint Density ◽  
Functional Theory

scholarly journals Joint density-functional theory for electronic structure of solvated systems

2007 ◽  
Vol 75 (20) ◽  
Author(s):  
S. A. Petrosyan ◽  
Jean-Francois Briere ◽  
David Roundy ◽  
T. A. Arias
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Joint Density ◽  
Functional Theory

The stability and reaction mechanism of a LiF/electrolyte interface: insight from density functional theory

2020 ◽  
Vol 8 (5) ◽  
pp. 2613-2617 ◽  
Author(s):  
Bingkai Zhang ◽  
Zhan Lin ◽  
Haibiao Chen ◽  
Lin-Wang Wang ◽  
Feng Pan
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Molecular Level ◽  
Coating Layer ◽  
Interfacial Reactions ◽  
Functional Theory ◽  
Battery Systems ◽  
The Stability ◽  
Future Work

A molecular-level understanding of interfacial reactions and dynamics at the sLiF/LE interface in Li-metal battery systems inspire future work in sLiF coating layer for electrode and electrolyte applications.

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