20th Virtual deMon Developers Workshop


Mark E Casida,Density-Functional Theory (DFT) for Chemical Physicists/Physical Chemists – Workbook Number 1 (Abraham’s Workbook)
Maysá Yusef BueyNew DFTB/MM (QM/MM) Hybrid Method in deMonNano : implementation, benchmarks and first applications.
Mathias RapacioliThe threshold algorithm : Implementation in deMonNano and application to gold clusters
Dennis R SalahubdeMon Quo Vadis
Jean DeviersAb initio derivation of flavin hyperfine interactions in the protein magnetosensor cryptochrome.
Jesus VillalobosEfficient diagonalization-free self-consistent field approach
Baojing ZhouWhy heptakis(2,3‑di‑O‑acetyl)‑β‑cyclodextrin can separate terbutaline enantiomers better than β‑cyclodextrin: nonbonding and hydrophobic interactions
Nicolas CinqOptimization of SCC-DFTB potential to model aqueous systems : from liquid water to gas hydrates.
Lars G. M. PettersonX-ray Emission Spectroscopy – A Genetic Algorithm to Disentangle Core-Hole-Induced Dynamics
Galindo-UribeFirst-principle study of the structures, growth pattern, and properties of the (PtCu),n, n=1, …9, clusters
Luis I. Hernández SeguraAuxiliary density z-vector method
Gerald GeudtnerTechnical advances in the deMon2k code
Adrián A. M. CarranzaSymmetry-adapted Coulomb fitting implementation
Juan Diego Samaniego-RojasRecent developements in the QM/MM branch of deMon2k
Carine ClavaguéraInvestigation on the adsorption geometry of organic compounds on the surface of gold nanoparticles
Francisco A DelesmaSelf-consistent auxiliary density perturbation theory
Xingchen LiuThe Mechanism of Coke Hydrogenation Revealed by a DFTB based Nanoreactor Approach
Sapana V. Shedgemproved Theoretical Methods for Simulation of Optical Spectra in Condensed Phase
Andreas M. KösterDevelopment Report on deMon2k Version 6.1
Aurélien de la LandeRecent developements and applications of Real-Time Time-Dependent Auxiliary DFT
Reza OmidyanInteraction of small ligands to Ferric Heme: An experimental and DFT theoretical study
Angela PariseOn the role of radical-SAM enzyme Viperin by advanced computational approaches
Maicon LourençoActive leaning for efficient global optimization of atomic clusters and materials – progress and outlook
Helio DuarteAccurate SCC-DFTB parameterization for bulk water – Applications to water/gibbsite modeling.
Tzonka MinevaQM/MM for zeolitic materials
Kevin Oswaldo Pérez BecerraImplementation of scalar relativistic effects in deMon2k

Round Tables

We plan various round tables on the following topics Bringing machine learning and GPU in deMon programs – DFT(B) energy calculations minimization without diagonalizations – QM/MM free-energy sampling, periodic boundary conditions … – Version management of deMon codes, programming experience… .

Please let us know in advance if you wish to contribute with a few slides by emailing the organizers or when registering to the wk.