scholarly journals Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation

2020 ◽  
Vol 153 (20) ◽  
pp. 204111
Author(s):  
Alberto Fabrizio ◽  
Ksenia R. Briling ◽  
David D. Girardier ◽  
Clemence Corminboeuf
Keyword(s):  
Electron Correlation ◽  
Real Space ◽  
Pair Density

Where Does Electron Correlation Lie? Some Answers from a Real Space Partition

ChemPhysChem ◽  
2017 ◽  
Vol 18 (24) ◽  
pp. 3553-3561 ◽  
Author(s):  
José Luis Casalz-Sainz ◽  
José Manuel Guevara-Vela ◽  
Evelio Francisco ◽  
Tomás Rocha-Rinza ◽  
Ángel Martín Pendás
Keyword(s):  
Electron Correlation ◽  
Real Space ◽  
Space Partition

scholarly journals Real-Space Description of Dynamics of Liquids

2018 ◽  
Vol 2 (4) ◽  
pp. 22 ◽  
Author(s):  
Takeshi Egami
Keyword(s):  
Materials Science ◽  
Inelastic Neutron Scattering ◽  
Spin Dynamics ◽  
Dynamic Structure ◽  
Real Space ◽  
Inelastic Neutron ◽  
Superfluid 4He ◽  
Complex Materials ◽  
Pair Density ◽  
Space Description

In strongly disordered matter, such as liquids and glasses, atomic and magnetic excitations are heavily damped and partially localized by disorder. Thus, the conventional descriptions in terms of phonons and magnons are inadequate, and we have to consider spatially correlated atomic and spin dynamics in real-space and time. Experimentally this means that the usual representation of dynamics in terms of the dynamic structure factor, S(Q, E), where Q and E are the momentum and energy exchanges in scattering, is insufficient. We propose a real-space description in terms of the dynamic pair-density function (DyPDF) and the Van Hove function (VHF) as an alternative, and discuss recent results on superfluid 4He by inelastic neutron scattering and water by inelastic X-ray scattering. Today much of the objects of research in condensed-matter physics and materials science are highly complex materials. To characterize the dynamics of such complex materials, the real-space approach is likely to become the mainstream method of research.

ELECTRON CORRELATION STUDIES BY MEANS OF ELECTRON-PAIR DENSITY FUNCTIONS

2002 ◽  
pp. 577-611 ◽  
Author(s):  
Elmer Valderrama ◽  
Xavier Fradera ◽  
Iñaki Silanes ◽  
Jesus M. Ugalde ◽  
Russell J. Boyd
Keyword(s):  
Electron Correlation ◽  
Electron Pair ◽  
Density Functions ◽  
Correlation Studies ◽  
Pair Density ◽  
Electron Pair Density

scholarly journals Scattering interference signature of a pair density wave state in the cuprate pseudogap phase

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Shuqiu Wang ◽  
Peayush Choubey ◽  
Yi Xue Chong ◽  
Weijiong Chen ◽  
Wangping Ren ◽  
...  
Keyword(s):  
Temperature Dependence ◽  
Energy Gap ◽  
Density Wave ◽  
Real Space ◽  
Hole Density ◽  
Wave State ◽  
Electron Pairs ◽  
Pseudogap Phase ◽  
Pair Density ◽  
Pair Density Wave

AbstractAn unidentified quantum fluid designated the pseudogap (PG) phase is produced by electron-density depletion in the CuO2 antiferromagnetic insulator. Current theories suggest that the PG phase may be a pair density wave (PDW) state characterized by a spatially modulating density of electron pairs. Such a state should exhibit a periodically modulating energy gap $${\Delta }_{{{{{{\rm{P}}}}}}}({{{{{\boldsymbol{r}}}}}})$$ Δ P ( r ) in real-space, and a characteristic quasiparticle scattering interference (QPI) signature $${\Lambda }_{{{{{{\rm{P}}}}}}}({{{{{\boldsymbol{q}}}}}})$$ Λ P ( q ) in wavevector space. By studying strongly underdoped Bi2Sr2CaDyCu2O8 at hole-density ~0.08 in the superconductive phase, we detect the 8a0-periodic $${\Delta }_{{{{{{\rm{P}}}}}}}({{{{{\boldsymbol{r}}}}}})$$ Δ P ( r ) modulations signifying a PDW coexisting with superconductivity. Then, by visualizing the temperature dependence of this electronic structure from the superconducting into the pseudogap phase, we find the evolution of the scattering interference signature $$\Lambda ({{{{{\boldsymbol{q}}}}}})$$ Λ ( q ) that is predicted specifically for the temperature dependence of an 8a0-periodic PDW. These observations are consistent with theory for the transition from a PDW state coexisting with d-wave superconductivity to a pure PDW state in the Bi2Sr2CaDyCu2O8 pseudogap phase.

scholarly journals Cover Feature: Where Does Electron Correlation Lie? Some Answers from a Real Space Partition (ChemPhysChem 24/2017)

ChemPhysChem ◽  
2017 ◽  
Vol 18 (24) ◽  
pp. 3505-3505
Author(s):  
José Luis Casalz-Sainz ◽  
José Manuel Guevara-Vela ◽  
Evelio Francisco ◽  
Tomás Rocha-Rinza ◽  
Ángel Martín Pendás
Keyword(s):  
Electron Correlation ◽  
Real Space ◽  
Space Partition

scholarly journals Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

2017 ◽  
Vol 8 (4) ◽  
pp. 2741-2750 ◽  
Author(s):  
Soumen Ghosh ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Electron Correlation ◽  
Density Functional ◽  
Organic Molecules ◽  
Open Shell ◽  
Structure Theory ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Conjugated Systems ◽  
Pair Density ◽  
Accurate Treatment

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation.

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