đź“° The Theory & Simulation Group was recently at the #MolecularModelling 2025 Conference in Australia, where it contributed with:
🔹Invited workshop on the latest advances in the #SIESTAcode
🔹Invited talk
🔹Poster presentation
🔹Contributed talk
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🤝 Congrats!Â
#projectALCOAT
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3 Aug 2023
Our paper is out in which we used the new time evolution integrator recently implemented in the #SIESTAcode to simulate nonlinear stopping for electrons in water
3 Aug 2023
Nonlinear electronic stopping of negatively charged particles in liquid water, Natalia E. Koval et al @nanoGUNE @CFMdonostia @DeptofPhysics @ifn_upm @Ikerbasque @DIPCehu @BIRA_IASB @Esc2R #ChemicalPhysics #SoftMatter go.aps.org/3KlMzaL
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13 Dec 2021
SIMUNE's team has created a set of static binaries of #SIESTAcode. The binaries are compiled for various platforms: #UBUNTU, #Debian, #MacOS, #Windows. Please visit SIMUNE's web-page to download them and explore the full potential of #SiestaDFT:
my.mtr.cool/iemfqbxnud
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26 Jul 2021
Prof. Pablo OrdejĂłn (@ICN2), one of main developers of #SIESTAcode, give a full quantum description of transport simulations at the nanoscale:
youtube.com/watch?v=DCcavwZD…
This video is a part of the MaX project @max_center-2 webminars on the developments of #SiestaDFT code.
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14 Jul 2021
The MaX project #max_center-2 has prepared a webminar presenting the most recent developments of the #SiestaDFT: max-centre.eu/webinar/new-de…
In this video Prof. Emilio Artacho shows how #SIESTAcode evolved during the last 25 years:
youtube.com/watch?v=B7oBJXo-…
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23 Jun 2021
De Souza et.al. used #DFT (#SIESTAcode) and #MD to study mechanical properties of penta- #graphene membrane and showed that it can withstand up to 20% of strain without fracture: doi.org/10.1016/j.chemphys.2…
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21 Jun 2021
Yann Pouillon (SIMUNE) will provide an overview of SIESTA compilation and deployment with the ESL Bundle and EasyBuild frameworks at the#CECAM organised SIESTA summer school “First-principles simulations of materials with #SIESTAcode” taking place 28 June - 2 July 2021.
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16 Jun 2021
Work published in @PhysRevB doi.org/10.1103/PhysRevB.103… confirms by three methods, including #AIMD simulations with the #SIESTAcode, the structural metastability of twelve 2D group-IV #monochalcogenide monolayers with a buckled honeycomb structure and P3m1 symmetry.
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14 Jun 2021
Summer #SIESTAcode school organised in partnership with #CECAM will be running in a virtual form June 28 - July 2, 2021.
mtr.cool/zwfzipkphl
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24 May 2021
Escuela de verano de #SIESTAcode!
24 May 2021
Summer #SIESTAcode school organised in partnership with #CECAM will be running in a virtual form June 28 - July 2, 2021.
mtr.cool/tbtoxjpkfl
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24 May 2021
Summer #SIESTAcode school organised in partnership with #CECAM will be running in a virtual form June 28 - July 2, 2021.
mtr.cool/tbtoxjpkfl
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9 Apr 2021
Anchieta da Silva et al. using #SIESTAcode showed that GaN #nanotube (GaNNT) can be used to detect and remove #airpollutant: NH3, NO2 and SO2 molecules from the environment. NH3 and NO2 adsorbed on the nanotube can be easily desorbed making GaNNT reusable.
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31 Mar 2021
SIMUNE's team has created a set of static binaries of the #SIESTAcode compiled for various platforms: #UBUNTU, #Debian, #MacOS, #Windows. Please visit our web-page to download and explore the full potential of #SIESTAcode:
simuneatomistics.com/service…
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17 Mar 2021
#SIESTAcode for #nanocatalysis by A. Lyalin etal: gold nanoparticles on h-BN/Au(111) surface exhibit catalytic activity for oxygen reduction #ORR #catalysis #DFT.
link.springer.com/article/10…
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5 Mar 2021
R. Cuadrado et.al used #SIESTAcode for fully relativistic noncollinear spin-#DFT formalism. They obtained magnetic state of vanadium oxyfluoride V7O6F18, not accessible by conventional unconstrained DFT. @icn2nano @UABBarcelona @icmabCSIC
doi.org/10.1088/2515-7639/aa…
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3 Mar 2021
SIMUNE's team has created a set of static binaries of the \#SIESTAcode compiled for various platforms: \#UBUNTU, \#Debian, \#MacOS, \#Windows. Please visit our web-page to download and explore the full potential of SIESTA:
simuneatomistics.com/service…
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26 Feb 2021
M. Blanco-Rey etal applied #SIESTAcode and second-order perturbation theory to calculate magnetocrystalline #anisotropy energies (MAE) of tetragonal FeMe #alloys (Me=Co, Cu, Pd, Pt, Au) and FeMe (Me=Co, Pt) bilayers. @DIPCehu @CFMdonostia @icmmcsic
doi.org/10.1088/1367-2630/ab…
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19 Feb 2021
Magnetic interaction at the interface between #antiferromagnetic #semiconductor BaMnO3 and #graphene has been studied by Z. Zanolli et al. with the #SIESTAcode and implemented noncollinear spins and Spin-Orbit Coupling.
journals.aps.org/prb/abstrac…
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11 Dec 2020
⚛Computational high-throughput studies have been performed with the #SIESTAcode to virtually screen molecular candidates for organic solar cell class of materials 4mod BT-4TIC. D. López-Durán et al
đź““bit.ly/39USWAi
#Photovoltaics #OrganicSolarCells #SolarCells
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13 Oct 2020
⚛SIMUNE defined a protocol to generate transferable SIESTA basis set that have excellent performance in different environments (molecules and bulk).
đź’»Some of these basis sets are now downloadable from our web page.
đź““Read more about it on: bit.ly/34T6EQc
#SIESTAcode
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