scholarly journals A multiconfiguration pair-density functional theory-based approach to molecular junctions

2021 ◽  
Vol 155 (11) ◽  
pp. 114115
Author(s):  
Andrew M. Sand ◽  
Justin T. Malme ◽  
Erik P. Hoy
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Junctions ◽  
Functional Theory ◽  
Pair Density

High tunneling magnetoresistance induced by symmetry and quantum interference in magnetic molecular junctions

2021 ◽  
Author(s):  
Lin Huang ◽  
Yu-Jia Zeng ◽  
Dan Wu ◽  
Nan-Nan Luo ◽  
Ye-Xin Feng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Green's Function ◽  
Quantum Interference ◽  
Density Functional ◽  
Molecular Junctions ◽  
Tunneling Magnetoresistance ◽  
Functional Theory ◽  
Nonequilibrium Green's Function ◽  
Molecular Scale

Achieving high tunneling magnetoresistance (TMR) in molecular-scale junctions is attractive for their applications in spintronics. By using density-functional theory (DFT) in combination with the nonequilibrium Green's function (NEGF) method, we...

Localized Active Space Pair-Density Functional Theory

2021 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density

Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN

2017 ◽  
Vol 19 (44) ◽  
pp. 30089-30096 ◽  
Author(s):  
Jie J. Bao ◽  
Laura Gagliardi ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Excited States ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Pair Density

MC-PDFT is more accurate than CR-EOM-CCSD(T) or TDDFT when averaged over the first four adiabatic excitation energies of CN.

State-interaction pair-density functional theory

2018 ◽  
Vol 149 (2) ◽  
pp. 024106 ◽  
Author(s):  
Andrew M. Sand ◽  
Chad E. Hoyer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Interaction ◽  
Functional Theory ◽  
Pair Density
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