electron correlation
Recently Published Documents


TOTAL DOCUMENTS

2598
(FIVE YEARS 192)

H-INDEX

108
(FIVE YEARS 7)

Author(s):  
Emanuel M. Isaac Moreira ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido

We present all-electron quantum Monte Carlo simulations on the anionic, neutral, and cationic boron clusters BnQ with up to 13 atoms (Q=-1,0,+1 and n≤ 13). Accurate total energies of these...


2021 ◽  
Vol 155 (24) ◽  
pp. 244106
Author(s):  
Jan-Niklas Boyn ◽  
Aleksandr O. Lykhin ◽  
Scott E. Smart ◽  
Laura Gagliardi ◽  
David A. Mazziotti

2021 ◽  
Vol 2090 (1) ◽  
pp. 012172
Author(s):  
Demetrios Xenides ◽  
Panaghiotis Karamanis

Abstract We report on a preliminary investigation of the non linear optical (NLO) properties and in particular dipole polarizability. The target species are two perfect tetrahedral nanoclusters Nb4B18 and Ta4B18, along with their nanofullerene counterpart that is C28. Our study based on density functionals (DFs) that have gained popularity among the scientific community. In addition we performed Hartree-Fock calculations known for not including dynamic electron correlation. The DF obtained values are characterized by some dispersion, with maximal differences to be around 5 %, in all three cases. Given that the DFT introduces a fuzzy percentage of electron correlation sets the observed convergence of HF values to DFT ones is at least surprising. Furthermore, it should be said that though the values can be characterized as accurate their reliability should not be taken for granted. Last, we note the smooth convergence of LC-BLYP, LC-BP86, LC-BPW91 to LC-whPBE.


2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yuki Nakata ◽  
Katsuaki Sugawara ◽  
Ashish Chainani ◽  
Hirofumi Oka ◽  
Changhua Bao ◽  
...  

AbstractCombination of low-dimensionality and electron correlation is vital for exotic quantum phenomena such as the Mott-insulating phase and high-temperature superconductivity. Transition-metal dichalcogenide (TMD) 1T-TaS2 has evoked great interest owing to its unique nonmagnetic Mott-insulator nature coupled with a charge-density-wave (CDW). To functionalize such a complex phase, it is essential to enhance the CDW-Mott transition temperature TCDW-Mott, whereas this was difficult for bulk TMDs with TCDW-Mott < 200 K. Here we report a strong-coupling 2D CDW-Mott phase with a transition temperature onset of ~530 K in monolayer 1T-TaSe2. Furthermore, the electron correlation derived lower Hubbard band survives under external perturbations such as carrier doping and photoexcitation, in contrast to the bulk counterpart. The enhanced Mott-Hubbard and CDW gaps for monolayer TaSe2 compared to NbSe2, originating in the lattice distortion assisted by strengthened correlations and disappearance of interlayer hopping, suggest stabilization of a likely nonmagnetic CDW-Mott insulator phase well above the room temperature. The present result lays the foundation for realizing monolayer CDW-Mott insulator based devices operating at room temperature.


Sign in / Sign up

Export Citation Format

Share Document