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</div> <div class="control"> <button class="button is-small is-link">Go</button> </div> </div> </form> </div> </div> <ol class="breathe-horizontal" start="1"> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2410.08887">arXiv:2410.08887</a> <span> [<a href="https://arxiv.org/pdf/2410.08887">pdf</a>, <a href="https://arxiv.org/format/2410.08887">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Chemical Physics">physics.chem-ph</span> </div> </div> <p class="title is-5 mathjax"> How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Ramasamy%2C+A">Akilan Ramasamy</a>, <a href="/search/cond-mat?searchtype=author&query=Hou%2C+L">Lin Hou</a>, <a href="/search/cond-mat?searchtype=author&query=Bazantes%2C+J+V">Jorge Vega Bazantes</a>, <a href="/search/cond-mat?searchtype=author&query=Irons%2C+T+J+P">Tom J. P. Irons</a>, <a href="/search/cond-mat?searchtype=author&query=Wibowo-Teale%2C+A+M">Andrew M. Wibowo-Teale</a>, <a href="/search/cond-mat?searchtype=author&query=Sun%2C+J">Jianwei Sun</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2410.08887v2-abstract-short" style="display: inline;"> Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is illustrated using the prototypical one-electron system $H_2^+$. While significant efforts have been made to eliminate SIE through the development of computationally ex… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2410.08887v2-abstract-full').style.display = 'inline'; document.getElementById('2410.08887v2-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2410.08887v2-abstract-full" style="display: none;"> Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is illustrated using the prototypical one-electron system $H_2^+$. While significant efforts have been made to eliminate SIE through the development of computationally expensive nonlocal density functionals, it is equally important to explore whether SIE can be mitigated within the framework of more efficient semilocal density functionals. In this study, we present a non-empirical meta-generalized gradient approximation (meta-GGA) that incorporates the Laplacian of the electron density. Our results demonstrate that the meta-GGA significantly reduces SIE, yielding a binding energy curve for $H_2^+$ that matches the exact solution at equilibrium and improves across a broad range of bond lengths over those of the Perdew-Burke-Ernzerhof (PBE) and strongly-constrained and appropriately-normed (SCAN) semilocal density functionals. This advancement paves the way for further development within the realm of semilocal approximations. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2410.08887v2-abstract-full').style.display = 'none'; document.getElementById('2410.08887v2-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 20 November, 2024; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 11 October, 2024; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> October 2024. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Report number:</span> LA-UR-24-31002 </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2309.12554">arXiv:2309.12554</a> <span> [<a href="https://arxiv.org/pdf/2309.12554">pdf</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Computational Physics">physics.comp-ph</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> </div> <p class="title is-5 mathjax"> Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus and thermophysical properties of 3d, 4d and 5d transition metals </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Liu%2C+H">Haoliang Liu</a>, <a href="/search/cond-mat?searchtype=author&query=Bai%2C+X">Xue Bai</a>, <a href="/search/cond-mat?searchtype=author&query=Ning%2C+J">Jingliang Ning</a>, <a href="/search/cond-mat?searchtype=author&query=Hou%2C+Y">Yuxuan Hou</a>, <a href="/search/cond-mat?searchtype=author&query=Song%2C+Z">Zifeng Song</a>, <a href="/search/cond-mat?searchtype=author&query=Ramasamy%2C+A">Akilan Ramasamy</a>, <a href="/search/cond-mat?searchtype=author&query=Zhang%2C+R">Ruiqi Zhang</a>, <a href="/search/cond-mat?searchtype=author&query=Li%2C+Y">Yefei Li</a>, <a href="/search/cond-mat?searchtype=author&query=Sun%2C+J">Jianwei Sun</a>, <a href="/search/cond-mat?searchtype=author&query=Xiao%2C+B">Bing Xiao</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2309.12554v1-abstract-short" style="display: inline;"> The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN) density functional could enable the rapid and highly reliable prediction of the elasticity and temperature dependence of thermophysical parameters of refractory elem… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2309.12554v1-abstract-full').style.display = 'inline'; document.getElementById('2309.12554v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2309.12554v1-abstract-full" style="display: none;"> The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN) density functional could enable the rapid and highly reliable prediction of the elasticity and temperature dependence of thermophysical parameters of refractory elements and their intermetallic compounds using quasi-harmonic approximation (QHA). Here, we present a comparative evaluation of the equilibrium cell volumes, cohesive energy, mechanical moduli, and thermophysical properties (Debye temperature and thermal expansion coefficient) for 22 transition metals using semilocal density functionals, including local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) and PBEsol generalized gradient approximations (GGA), and the r2SCAN meta-GGA. PBEsol and r2SCAN deliver the same level of accuracies for structural, mechanical and thermophysical properties. Otherwise, PBE and r2SCAN perform better than LDA and PBEsol for calculating cohesive energies of transition metals. Among the tested density functionals, r2SCAN provides an overall well-balanced performance for reliably computing the cell volumes, cohesive energies, mechanical properties, and thermophysical properties of various 3d, 4d, and 5d transition metals using QHA. Therefore, we recommend that r2SCAN could be employed as a workhorse method to evaluate the thermophysical properties of transition metal compounds and alloys in the high throughput workflows. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2309.12554v1-abstract-full').style.display = 'none'; document.getElementById('2309.12554v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 21 September, 2023; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> September 2023. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2304.06303">arXiv:2304.06303</a> <span> [<a href="https://arxiv.org/pdf/2304.06303">pdf</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Mesoscale and Nanoscale Physics">cond-mat.mes-hall</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Applied Physics">physics.app-ph</span> </div> </div> <p class="title is-5 mathjax"> Scalable fabrication of gap-plasmon-based dynamic and chromogenic nanostructures by capillary-interaction driven self-assembly of liquid-metal </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/cond-mat?searchtype=author&query=Sahu%2C+R+R">Renu Raman Sahu</a>, <a href="/search/cond-mat?searchtype=author&query=Ramasamy%2C+A+S">Alwar Samy Ramasamy</a>, <a href="/search/cond-mat?searchtype=author&query=S%2C+S+B">Santosh Bhonsle S</a>, <a href="/search/cond-mat?searchtype=author&query=C%2C+M+V+D">Mark Vailshery D C</a>, <a href="/search/cond-mat?searchtype=author&query=Gupta%2C+T+D">Tapajyoti Das Gupta</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2304.06303v1-abstract-short" style="display: inline;"> Dynamically tunable nanoengineered structures for coloration show promising applications in sensing, displays, and communication. However, their potential challenge remains in having a scalable manufacturing process over large scales in tens of cm of area. For the first time, we report a novel approach for fabricating chromogenic nanostructures that respond to mechanical stimuli by utilizing the f… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2304.06303v1-abstract-full').style.display = 'inline'; document.getElementById('2304.06303v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2304.06303v1-abstract-full" style="display: none;"> Dynamically tunable nanoengineered structures for coloration show promising applications in sensing, displays, and communication. However, their potential challenge remains in having a scalable manufacturing process over large scales in tens of cm of area. For the first time, we report a novel approach for fabricating chromogenic nanostructures that respond to mechanical stimuli by utilizing the fluidic properties of polydimethylsiloxane (PDMS) as a substrate and the interfacial tension of liquid metal-based plasmonic nanoparticles. Relying on the PDMS tunable property and a physical deposition method, our approach is single-step, scalable, and does not rely on high carbon footprint lithographic processes. By tuning the oligomer content in PDMS, we show that varieties of structural colors covering a significant gamut in CIE coordinates are achieved. We develop a model which depicts the formation of Ga nanodroplets from the capillary interaction of oligomers in PDMS with Ga. We showcase the capabilities of our processing technique by presenting prototypes of reflective displays and sensors for monitoring body parts, smart bandages, and the capacity of the nanostructured film to map force in real time. These examples illustrate this technology's broad range of applications, such as large-area displays, devices for human-computer interactions, healthcare, and visual communication. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2304.06303v1-abstract-full').style.display = 'none'; document.getElementById('2304.06303v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 13 April, 2023; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> April 2023. </p> </li> </ol> <div class="is-hidden-tablet">  <span class="help" style="display: inline-block;"><a href="https://github.com/arXiv/arxiv-search/releases">Search v0.5.6 released 2020-02-24</a>  </span> </div> </div> </main> <footer> <div class="columns is-desktop" role="navigation" aria-label="Secondary">  <div class="column"> <div class="columns"> <div 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