| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Thygesen, Ks
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (36/36 displayed)
- 2023Electronic structure of intertwined kagome, honeycomb, and triangular sublattices of the intermetallics MCo2Al9 (M = Sr, Ba)citations
- 2023Exciton superfluidity in two-dimensional heterostructures from first principlescitations
- 2022Computational Discovery and Experimental Demonstration of Boron Phosphide Ultraviolet Nanoresonatorscitations
- 2022Quantum point defects in 2D materials - the QPOD databasecitations
- 2022Copper-incorporation for polytypism and bandgap engineering of MAPbBr3 perovskite thin films with enhanced near-Infrared photocurrent-responsecitations
- 2022A facile strategy for the growth of high-quality tungsten disulfide crystals mediated by oxygen-deficient oxide precursorscitations
- 2022Structure modulation for bandgap engineered vacancy-ordered Cs3Bi2Br9 perovskite structures through copper alloyingcitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2020Engineering Atomically Sharp Potential Steps and Band Alignment at Solid Interfaces using 2D Janus Layerscitations
- 2019Finite-momentum exciton landscape in mono- and bilayer transition metal dichalcogenidescitations
- 2018Electron–phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS2citations
- 2018Local Plasmon Engineering in Doped Graphenecitations
- 2017Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructurescitations
- 2017Band structure engineered layered metals for low-loss plasmonicscitations
- 2017Sulfide perovskites for solar energy conversion applications: computational screening and synthesis of the selected compound LaYS3citations
- 2016Atomically Thin Ordered Alloys of Transition Metal Dichalcogenides: Stability and Band Structurescitations
- 2016Defect-Tolerant Monolayer Transition Metal Dichalcogenidescitations
- 2016Limitations of effective medium theory in multilayer graphite/hBN heterostructurescitations
- 2016Efficient many-body calculations for two-dimensional materials using exact limits for the screened potential: Band gaps of MoS2, h-BN, and phosphorenecitations
- 2015Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids - The renormalized ALDA and electron gas kernelscitations
- 2015Computational 2D Materials Databasecitations
- 2015Band-gap engineering of functional perovskites through quantum confinement and tunnelingcitations
- 2014Simultaneous description of conductance and thermopower in single-molecule junctions from many-body ab initio calculationscitations
- 2013Beyond the random phase approximationcitations
- 2013Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splittingcitations
- 2013Stability and bandgaps of layered perovskites for one- and two-photon water splittingcitations
- 2012Conventional and acoustic surface plasmons on noble metal surfaces: a time-dependent density functional theory studycitations
- 2012First-principles quantum transport modeling of thermoelectricity in single-molecule nanojunctions with graphene nanoribbon electrodescitations
- 2012Computational screening of perovskite metal oxides for optimal solar light capturecitations
- 2012Spatially resolved quantum plasmon modes in metallic nano-films from first-principles
- 2011Multiterminal single-molecule-graphene-nanoribbon junctions with the thermoelectric figure of merit optimized via evanescent mode transport and gate voltagecitations
- 2011Nonlocal Screening of Plasmons in Graphene by Semiconducting and Metallic Substratescitations
- 2011Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfacescitations
- 2011Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctionscitations
- 2010Graphene on metals: A van der Waals density functional studycitations
- 2009Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignmentcitations
Places of action
| Organizations | Location | People |
|---|
article
Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids - The renormalized ALDA and electron gas kernels
Abstract
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently introduced renormalized adiabatic local-density approximation (rALDA) and also kernels which (a) satisfy known exact limits of the HEG, (b) carry a frequency dependence, or (c) display a 1/k2 divergence for small wavevectors. After generalizing the kernels to inhomogeneous systems through a reciprocal-space averaging procedure, we calculate the lattice constants and bulk moduli of a test set of 10 solids consisting of tetrahedrally bonded semiconductors (C, Si, SiC), ionic compounds (MgO, LiCl, LiF), and metals (Al, Na, Cu, Pd). We also consider the atomization energy of the H2 molecule. We compare the results calculated with different kernels to those obtained from the random-phase approximation (RPA) and to experimental measurements. We demonstrate that the model kernels correct the RPA's tendency to overestimate the magnitude of the correlation energy whilst maintaining a high-accuracy description of structural properties.