Showing 1–20 of 27 results
/ Date/ Name
Jun 10, 2022Probing Disorder in 2CzPN using Core and Valence StatesMay 9, 2022Tackling Disorder in $γ$-Ga$_2$O$_3$May 25, 2023Revealing the bonding nature and electronic structure of early transition metal dihydridesNov 20, 2018Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra using a Multiresolution ApproachFeb 19, 2021Thermal and Oxidation Stability of Ti$_x$W$_{1-x}$ Diffusion Barriers Investigated by Soft and Hard X-ray Photoelectron SpectroscopyAug 30, 2017Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte CarloMar 20, 2017Complexity Reduction in Large Quantum Systems: Reliable Electrostatic Embedding for Multiscale Approaches via Optimized Minimal Basis FunctionsOct 30, 2020A Combined Density Functional Theory and X-ray Photoelectron Spectroscopy Study of the Aromatic Amino AcidsJun 2, 2021Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular SystemsJan 29, 2014Daubechies Wavelets for Linear Scaling Density Functional TheoryDec 21, 2017Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated SupercomputersMar 20, 2015Fragment Approach to Constrained Density Functional Theory Calculations using Daubechies WaveletsAug 28, 2025Simulation of Radiation Damage on [M(COD)Cl]$_2$ using Density Functional TheorySep 15, 2011Calculating optical absorption spectra for large systems using linear-scaling density-functional theoryMar 28, 2013Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybridsJan 16, 2019Pseudo-Fragment Approach for Extended Systems Derived from Linear-Scaling DFTNov 20, 2019Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment EmbeddingSep 1, 2016Challenges in Large Scale Quantum Mechanical CalculationsJul 5, 2015MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific SimulationSep 10, 2021Lifetime effects and satellites in the photoelectron spectrum of tungsten metal