TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27374
Abstract: Here, TS‐tools is presented, a Python package facilitating the automated localization of transition states (TS) based on a textual reaction SMILES input. TS searches can either be performed at xTB or DFT level of theory,… read more here.
Keywords: reaction; automated localization; states based; transition states ... See more keywords
Synthesizing multi-dimensional excitation dynamics and localization transition in one-dimensional lattices
Sign Up to like & getrecommendations! Published in 2019 at "Nature Photonics"
DOI: 10.1038/s41566-019-0562-8
Abstract: The excitation dynamics in complex networks 1 can describe the fundamental aspects of transport and localization across multiple fields of science, ranging from solid-state physics and photonics to biological signalling pathways and neuromorphic circuits 2… read more here.
Keywords: excitation dynamics; localization transition; dimensional lattices; one dimensional ... See more keywords
Localization transition in the discrete nonlinear Schrödinger equation: ensembles inequivalence and negative temperatures
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Statistical Mechanics: Theory and Experiment"
DOI: 10.1088/1742-5468/abda26
Abstract: We present a detailed account of a first-order localization transition in the discrete nonlinear Schrödinger equation, where the localized phase is associated to the high energy region in parameter space. We show that, due to… read more here.
Keywords: nonlinear schr; transition discrete; transition; localization transition ... See more keywords
Many-body localization transition from flat-band fine tuning
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DOI: 10.1103/physrevb.105.l041113
Abstract: Translationally invariant flatband Hamiltonians with interactions lead to a many-body localization transition. Our models are obtained from single particle lattices hosting a mix of flat and dispersive bands, and equipped with fine-tuned two–body interactions. Fine-tuning… read more here.
Keywords: many body; body; localization transition; body localization ... See more keywords
Critical properties of the Anderson localization transition and the high-dimensional limit
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DOI: 10.1103/physrevb.95.094204
Abstract: In this paper we present a thorough study of transport, spectral and wave-function properties at the Anderson localization critical point in spatial dimensions $d = 3$, $4$, $5$, $6$. Our aim is to analyze the… read more here.
Keywords: properties anderson; limit; localization transition; anderson localization ... See more keywords
Thouless energy and multifractality across the many-body localization transition
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.104201
Abstract: Thermal and many-body localized phases are separated by a dynamical phase transition of a new kind. We analyze the distribution of off-diagonal matrix elements of local operators across this transition in two different models of… read more here.
Keywords: energy; many body; body localization; localization transition ... See more keywords