scholarly journals Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

2018 ◽  
Vol 148 (7) ◽  
pp. 074107 ◽  
Author(s):  
Jolyon Aarons ◽  
Chris-Kriton Skylaris
Keyword(s):  
Dft Calculations ◽  
Operator Expansion ◽  
Fermi Operator ◽  
Metallic Systems

scholarly journals Spectrum-splitting approach for Fermi-operator expansion in all-electron Kohn-Sham DFT calculations

2017 ◽  
Vol 95 (3) ◽  
Author(s):  
Phani Motamarri ◽  
Vikram Gavini ◽  
Kaushik Bhattacharya ◽  
Michael Ortiz
Keyword(s):  
Dft Calculations ◽  
Operator Expansion ◽  
Spectrum Splitting ◽  
Fermi Operator

scholarly journals Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective

2021 ◽  
Author(s):  
Joshua Finkelstein ◽  
Justin S. Smith ◽  
Susan M. Mniszewski ◽  
Kipton Barros ◽  
Christian F. A. Negre ◽  
...  
Keyword(s):  
Machine Learning ◽  
Operator Expansion ◽  
Fermi Operator ◽  
Mixed Precision

Improved Fermi operator expansion methods for fast electronic structure calculations

2003 ◽  
Vol 119 (8) ◽  
pp. 4117-4125 ◽  
Author(s):  
WanZhen Liang ◽  
Chandra Saravanan ◽  
Yihan Shao ◽  
Roi Baer ◽  
Alexis T. Bell ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Operator Expansion ◽  
Fermi Operator ◽  
Fast Electronic ◽  
Structure Calculations

scholarly journals Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation

2018 ◽  
Vol 15 (1) ◽  
pp. 190-200
Author(s):  
Susan M. Mniszewski ◽  
Romain Perriot ◽  
Emanuel H. Rubensson ◽  
Christian F. A. Negre ◽  
Marc J. Cawkwell ◽  
...  
Keyword(s):  
Linear Scaling ◽  
Operator Expansion ◽  
Fermi Operator

scholarly journals A Hybrid Approach to Fermi Operator Expansion

2009 ◽  
Author(s):  
Michele Ceriotti ◽  
Thomas D. Kühne ◽  
Michele Parrinello ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Hybrid Approach ◽  
Operator Expansion ◽  
Fermi Operator

Structure elucidation of a proton-deficient natural product using LR-HSQMBC supported by DFT calculations

Planta Medica ◽  
2015 ◽  
Vol 81 (11) ◽  
Author(s):  
J Saurí ◽  
STS Chan ◽  
AV Buevich ◽  
KR Gustafson ◽  
RT Williamson ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Natural Product ◽  
Structure Elucidation
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