scholarly journals Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models

2021 ◽  
Vol 3 (2) ◽  
Author(s):  
G. Massacrier ◽  
M. Böhme ◽  
J. Vorberger ◽  
F. Soubiran ◽  
B. Militzer
Keyword(s):  
Ab Initio ◽  
Dense Matter ◽  
Band Gaps ◽  
Warm Dense Matter ◽  
Ionization Energies ◽  
Ab Initio Simulations

scholarly journals Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions

2017 ◽  
Vol 119 (13) ◽  
Author(s):  
Simon Groth ◽  
Tobias Dornheim ◽  
Travis Sjostrom ◽  
Fionn D. Malone ◽  
W. M. C. Foulkes ◽  
...  
Keyword(s):  
Free Energy ◽  
Ab Initio ◽  
Electron Gas ◽  
Dense Matter ◽  
Warm Dense Matter ◽  
Exchange Correlation ◽  
Uniform Electron Gas

scholarly journals Ab initio simulation of warm dense matter

2020 ◽  
Vol 27 (4) ◽  
pp. 042710 ◽  
Author(s):  
M. Bonitz ◽  
T. Dornheim ◽  
Zh. A. Moldabekov ◽  
S. Zhang ◽  
P. Hamann ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dense Matter ◽  
Warm Dense Matter ◽  
Ab Initio Simulation

scholarly journals Ab initio modeling of nonequilibrium electron-ion dynamics of iron in the warm dense matter regime

2018 ◽  
Vol 97 (21) ◽  
Author(s):  
T. Ogitsu ◽  
A. Fernandez-Pañella ◽  
S. Hamel ◽  
A. A. Correa ◽  
D. Prendergast ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dense Matter ◽  
Ion Dynamics ◽  
Warm Dense Matter ◽  
Nonequilibrium Electron ◽  
Ab Initio Modeling

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

2018 ◽  
Author(s):  
Qi Li ◽  
Adam J. Zaczek ◽  
Timothy M. Korter ◽  
J. Axel Zeitler ◽  
Michael T. Ruggiero
Keyword(s):  
Ab Initio ◽  
Metal Organic Frameworks ◽  
Low Frequency ◽  
Rotor Dynamics ◽  
Quantum Mechanical ◽  
Valuable Insight ◽  
Void Space ◽  
Ab Initio Simulations ◽  
Metal Organic ◽  
Insight Into

<div>Understanding the nature of the interatomic interactions present within the pores of metal-organic frameworks</div><div>is critical in order to design and utilize advanced materials</div><div>with desirable applications. In ZIF-8 and its cobalt analogue</div><div>ZIF-67, the imidazolate methyl-groups, which point directly</div><div>into the void space, have been shown to freely rotate - even</div><div>down to cryogenic temperatures. Using a combination of ex-</div><div>perimental terahertz time-domain spectroscopy, low-frequency</div><div>Raman spectroscopy, and state-of-the-art ab initio simulations,</div><div>the methyl-rotor dynamics in ZIF-8 and ZIF-67 are fully charac-</div><div>terized within the context of a quantum-mechanical hindered-</div><div>rotor model. The results lend insight into the fundamental</div><div>origins of the experimentally observed methyl-rotor dynamics,</div><div>and provide valuable insight into the nature of the weak inter-</div><div>actions present within this important class of materials.</div>

scholarly journals Warm dense matter simulation via electron temperature dependent deep potential molecular dynamics

2020 ◽  
Vol 27 (12) ◽  
pp. 122704
Author(s):  
Yuzhi Zhang ◽  
Chang Gao ◽  
Qianrui Liu ◽  
Linfeng Zhang ◽  
Han Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Temperature ◽  
Dense Matter ◽  
Temperature Dependent ◽  
Warm Dense Matter
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