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Downfolding from ab...
Downfolding from ab initio to interacting model Hamiltonians : comprehensive analysis and benchmarking of the DFT+cRPA approach
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- Chang, Yueqing (författare)
- Rutgers University: The State University of New Jersey
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- van Loon, Erik G.C.P. (författare)
- Lund University,Lunds universitet,NanoLund: Centre for Nanoscience,Annan verksamhet, LTH,Lunds Tekniska Högskola,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,LTH profilområde: Nanovetenskap och halvledarteknologi,LTH profilområden,LU profilområde: Ljus och material,Lunds universitets profilområden,Other operations, LTH,Faculty of Engineering, LTH,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH,LTH Profile Area: Nanoscience and Semiconductor Technology,LTH Profile areas,Faculty of Engineering, LTH,LU Profile Area: Light and Materials,Lund University Profile areas
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- Eskridge, Brandon (författare)
- Simons Foundation,College of William and Mary
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- Busemeyer, Brian (författare)
- Simons Foundation
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- Morales, Miguel A. (författare)
- Simons Foundation
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- Dreyer, Cyrus E. (författare)
- Stony Brook University,Simons Foundation
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- Millis, Andrew J. (författare)
- Simons Foundation,Columbia University
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- Zhang, Shiwei (författare)
- Simons Foundation
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- Wehling, Tim O. (författare)
- University of Hamburg
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Wagner, Lucas K. (författare)
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- Rösner, Malte (författare)
- Radboud University Nijmegen
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(creator_code:org_t)
- 2024
- 2024
- Engelska.
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Ingår i: npj Computational Materials. - 2057-3960. ; 10:1
- Relaterad länk:
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http://dx.doi.org/10... (free)
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Model Hamiltonians are regularly derived from first principles to describe correlated matter. However, the standard methods for this contain a number of largely unexplored approximations. For a strongly correlated impurity model system, here we carefully compare a standard downfolding technique with the best possible ground-truth estimates for charge-neutral excited-state energies and wave functions using state-of-the-art first-principles many-body wave function approaches. To this end, we use the vanadocene molecule and analyze all downfolding aspects, including the Hamiltonian form, target basis, double-counting correction, and Coulomb interaction screening models. We find that the choice of target-space basis functions emerges as a key factor for the quality of the downfolded results, while orbital-dependent double-counting corrections diminish the quality. Background screening of the Coulomb interaction matrix elements primarily affects crystal-field excitations. Our benchmark uncovers the relative importance of each downfolding step and offers insights into the potential accuracy of minimal downfolded model Hamiltonians.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- Av författaren/redakt...
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Chang, Yueqing
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van Loon, Erik G ...
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Eskridge, Brando ...
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Busemeyer, Brian
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Morales, Miguel ...
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Dreyer, Cyrus E.
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visa fler...
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Millis, Andrew J ...
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Zhang, Shiwei
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Wehling, Tim O.
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Wagner, Lucas K.
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Rösner, Malte
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visa färre...
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