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Ab initio electron-...
Ab initio electron-lattice downfolding : Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
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- Schobert, Arne (författare)
- University of Bremen,University of Hamburg
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- Berges, Jan (författare)
- University of Bremen
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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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- Sentef, Michael A. (författare)
- Max Planck Institute for the Structure and Dynamics of Matter,University of Bristol,University of Bremen
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- Brener, Sergey (författare)
- University of Hamburg
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- Rossi, Mariana (författare)
- Max Planck Institute for the Structure and Dynamics of Matter
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- Wehling, Tim O. (författare)
- University of Hamburg
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(creator_code:org_t)
- 2024
- 2024
- Engelska.
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Ingår i: SciPost Physics. - 2542-4653. ; 16:2
- 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/10.2...
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Abstract
Ämnesord
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- The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in systems with strong correlations. In this work, we show how downfolding approaches facilitate complexity reduction on the electronic side and thereby boost the simulation of electronic properties and nuclear motion—in particular molecular dynamics (MD) simulations. Three different downfolding strategies based on constraining, unscreening, and combinations thereof are benchmarked against full density functional calculations for selected charge density wave (CDW) systems, namely 1H-TaS2, 1T-TiSe2, 1H-NbS2, and a one-dimensional carbon chain. We find that the downfolded models can reproduce potential energy surfaces on supercells accurately and facilitate computational speedup in MD simulations by about five orders of magnitude in comparison to purely ab initio calculations. For monolayer 1H-TaS2 we report classical and path integral replica exchange MD simulations, revealing the impact of thermal and quantum fluctuations on the CDW transition.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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