2017
- 2018
- Highlights
"Learn on the fly": a multiscale hybrid simulation method for material systems (0.6 MiB)- 2015 Psi-k Conference (7.3 MiB)
- 3-Body Scattering (3BS) theory of on-site correlation in narrow band materials (0.2 MiB)
- A fractional view of the exchange-correlation functional and derivative discontinuity in density functional theory (0.4 MiB)
- A new theorem for embedding with application to a new hybrid method for difficult composite systems marrying configurational interaction and density functional calculations (0.1 MiB)
- A report on the DPG 2013 spring meeting and the Volker Heine symposium (0.7 MiB)
- Ab initio calculation of giant magnetoresistance in magnetic multilayers (0.1 MiB)
- Ab initio methods for biological systems: state of the art and perspectives (0.6 MiB)
- Ab initio modelling of biological systems (1.0 MiB)
- Ab initio random structure searching (1.9 MiB)
- Ab initio simulation of the proton dynamics in zeolites (0.4 MiB)
- Ab initio study of magnetoelectricity in composite multiferroics (0.4 MiB)
Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels (0.9 MiB)- Advanced capabilities for materials modelling with QUANTUM ESPRESSO (2.5 MiB)
- Advancing DFT to finite temperatures: methods and applications in steel design (1.3 MiB)
- An extensible and portable file format for electronic structure and crystallographic data (70 KiB)
- An Introduction to maximally-localized Wannier functions (2.0 MiB)
- Anisotropy of spin relaxation and transverse transport in metals (10.1 MiB)
- Applying ab initio calculations in mineralogy (0.1 MiB)
Atomic Simulation Recipes - a Python framework and library for automated workflows (3.4 MiB)- Atomistic spin dynamics and surface magnons (22.8 MiB)
Automated high-throughput Wannierisation (9.4 MiB)- Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions (0.2 MiB)
- Calculating scattering matrices by wave function matching (1.7 MiB)
- Calculation of dispersion energies (0.2 MiB)
CELL: a Python package for cluster expansion with a focus on complex alloys (5.2 MiB)- Cisplatin resistance in anticancer therapy: insights by hybrid Car-Parrinello/molecular mechanics simulations (5.2 MiB)
- CO2 Capture in Amine Solutions: Modelling and Simulations with Non-Empirical Methods (6.0 MiB)
- Comment on How do Hartree-Fock and DFT-LDA (density functional theory in local density approximation for exchange and correlation) compare ? (52 KiB)
- Comment on: electronic structure of cerium in the self-interaction corrected local spin density approximation (0.1 MiB)
- Comment on: porous silicon (88 KiB)
- Core-level shifts in complex metallic systems from first principles (0.5 MiB)
- Core-level shifts in complex metallic systems from first principles (1.1 MiB)
Correlated Delafossites: from Basic Properties to Mott Design (12.6 MiB)- Correlated electron-Ion dynamics (0.5 MiB)
- Correlation effects in transition metals and their alloys studied by the fully self-consistent KKR+DMFT method (1.4 MiB)
- Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies (2.3 MiB)
- Crystal field excitations as quasi-particles (0.2 MiB)
- Density functional studies of molecular magnets (1.0 MiB)
- Density functional theory for superconductors (1.7 MiB)
- Density functional theory: past, present, ... future (1.1 MiB)
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (1.8 MiB)- Diluted magnetic semiconductors (0.2 MiB)
- Dynamical screening effects in correlated electron materials – a progress report on combined many-body perturbation and dynamical mean field theory: 'GW+DMFT' (0.6 MiB)
- Electric transport perpendicular to the planes (0.2 MiB)
- Electrical conductivity of multilayer systems (0.2 MiB)
- Electrical polarization and orbital magnetization: the modern theories (0.3 MiB)
- Electron-phonon interactions from first principles (7.3 MiB)
Electronic correlations in iron under extreme conditions (2.4 MiB)- Electronic excitations in nanostructures: an empirical pseudopotential based approach (0.8 MiB)
- Electronic phenomena at complex oxide interfaces: insights from first principles (1.7 MiB)
Electronic structure calculations for muon spectroscopy (4.5 MiB)- Electronic structure calculations with GPAW: a real space implementation of the projector augmented-wave method (1.1 MiB)
- Electronic structure using wavelets (0.2 MiB)
- Energetics of 3d impurities on the (001) surface of iron (0.2 MiB)
- Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications (2.2 MiB)
- Exchange interactions, spin waves, and transition temperatures in itinerant magnets (0.4 MiB)
- Exciting properties for solids: Exact-exchange based functionals meet quasiparticle energy calculations (0.8 MiB)
- Exotic s-wave superconductivity in alkali-doped fullerides (1.3 MiB)
- Ferromagnet/superconductor heterostructures (0.5 MiB)
First principles calculation of spin related quantities for point defect qubit research (1.4 MiB)- First-principles calculation of solid-state NMR parameters (1.3 MiB)
- First-principles calculations of the Berry curvature of Bloch states for charge and spin transport of electrons (2.9 MiB)
- First-principles design of magnetic oxides (2.4 MiB)
- First-principles DFT+U study of radiation damage in UO2: f electron correlations and the local energy minima issue (0.5 MiB)
- First-principles modelling of magnetic tunnel junctions (0.2 MiB)
- First-principles simulations of hemeproteins: from the active center to the full protein (1.1 MiB)
- First-principles simulations of nanoindentation and atomic force microscopy on silicon surfaces (0.1 MiB)
- First-principles studies of multiferroic materials (1.3 MiB)
- FLAPW goes non-collinear (0.2 MiB)
- Forces and lattice relaxations calculated by a full-potential KKR-Green's function method (0.2 MiB)
- Full-potential local-orbital minimum-basis scheme (FPLO) (0.8 MiB)
- Fully unconstrained noncollinear magnetism within the PAW method (0.7 MiB)
- Galvano-magnetic and magneto-optical properties of transition metal systems (0.2 MiB)
- Generalized Langevin equation thermostats for ab initio molecular dynamics (3.3 MiB)
GPAW: An open Python package for electronic-structure calculations (5.5 MiB)- Half-ferromagnetism and Slater-Pauling behavior in the Heusler alloys (0.6 MiB)
- Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT (0.3 MiB)
- High-pressure phases of the alkali metals (2.0 MiB)
High-throughput Design of Magnetic Materials (3.8 MiB)- Highlights of the 1995 collaborations (0.2 MiB)
- Highlights of the 1996 collaborations (0.3 MiB)
- Highlights of the 1997 collaborations (0.5 MiB)
- Hybrid functionals and GW approximation in the FLAPW method (0.5 MiB)
- IKA - a multigrid-based program package for electronic structure calculations (0.8 MiB)
- Industrial use of electronic structure methods (0.1 MiB)
- Infrared spectrum of hydrous minerals from first-principles calculations (0.4 MiB)
- Kinetic energy tuning for optimising pseudopotentials and projector reduction (0.2 MiB)
- Linear scaling ab initio calculations: recent progress with the Conquest code (0.2 MiB)
- Linear-response theory for the calculation of electron-phonon coupling within the LAPW method (0.2 MiB)
- Linear-scaling DFT calculations with the CONQUEST code (0.6 MiB)
- Local self-interaction correction of a scattering resonance: the atom in Jellium model (0.2 MiB)
- Magnetic skyrmions: structure, stability, and transport phenomena (8.4 MiB)
- Magnetically stabilized surface alloys (0.2 MiB)
- Many-body perturbation theory using the density-functional concept (0.2 MiB)
- Many-body van der Waals interactions in biology, chemistry and physics (0.5 MiB)
- Matrix methods (0.3 MiB)
- Mixed-stack organic charge-transfer compounds (a few steps in the jungle) (0.1 MiB)
- Modeling semiconductor QDs (0.5 MiB)
- Nanotubes: mechanical and spectroscopic properties (0.4 MiB)
- Nanowires: electronic and ionic structures, cohesive and transport properties (0.2 MiB)
- Non-collinear magnetism induced by frustration in transition-metal nano-structures deposited on surfaces (0.9 MiB)
- Non-collinear magnetism: effects of symmetry and relativity (0.2 MiB)
Non-linear response of solids and nanostructures: a real-time prospective (1.3 MiB)- Non-reactive metal-oxide interfaces: from model calculations towards realistic simulations (1.5 MiB)
- Novel reconstruction mechanisms: a comparison between group-III-nitrides and "traditional" III-V-semiconductors (0.2 MiB)
- Octopus: a tool for the application of time-dependent density functional theory (0.4 MiB)
- On oscillations of thermodynamic quantities for degenerate fermi gas at low temperatures (0.2 MiB)
- ONETEP: linear-scaling density-functional theory with plane waves (0.3 MiB)
- Optical properties of correlated materials - or why intelligent windows may look dirty (0.3 MiB)
- Optimizing structure for larger, finite systems (1.2 MiB)
- Orbital functionals in density functional theory: the optimized effective potential method (0.2 MiB)
- Paint by numbers: oxide surface chemistry using first-principles MD (0.2 MiB)
- Partial dislocations in wurtzite GaN (4.8 MiB)
- Petascale computing opens new vistas for quantum Monte Carlo (0.4 MiB)
- Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals (1.5 MiB)
- Pseudo-interactions and the electron-electron cusp (0.2 MiB)
- Quantum Monte Carlo and the CASINO program: highly accurate total energy calculations for finite and periodic systems (0.5 MiB)
- Quasi-particles and van Hove scenario for the superconducting cuprates (0.2 MiB)
Questaal: Electronic structure for the future (2.9 MiB)- Reaction pathway for Co oxidation on Pt(111) from ab initio density functional theory (0.1 MiB)
- Real-space relativistic spin-polarized photoemission (0.1 MiB)
- Realistic investigations of correlated electron systems with LDA+DMFT (1.4 MiB)
- Realistic investigations of correlated electron systems with LDA+DMFT (0.6 MiB)
Recent advances and applications of machine learning in solid-state materials science (10.2 MiB)- Recent developments in KKR theory (2.5 MiB)
- Reflections on the life and science of Balazs L. Gyorffy (1938-2012) “Life without U” (0.1 MiB)
- Relativistic effects and disordered local moments in magnets (0.4 MiB)
- Review: Chemical and van der Waals interactions at hybrid organic-metal interfaces (3.0 MiB)
- Self-interaction corrected electronic structure of rare earths (0.1 MiB)
- Self-interaction correction in density functional theory: the road less travelled, (1.0 MiB)
- Short-range correlations in disordered systems: the non-local coherent-potential approximation (0.5 MiB)
Simplified DFT methods for consistent structures and energies of large systems (3.2 MiB)- Simulating functional magnetic materials on supercomputers (7.7 MiB)
- Spin fluctuations in nearly magnetic metals from ab-initio dynamical spin susceptibility calculations (0.2 MiB)
- Spin orbit driven physics at surfaces (1.7 MiB)
- Spin waves in disordered materials (2.5 MiB)
Spin-fluctuation and spin-relaxation effects of single adatoms from first principles (3.5 MiB)- Statistical Data about Density Functional Calculations (0.3 MiB)
- Success stories 1-9 of eminent research in ab initio calculations (7.1 MiB)
- Success story 10: discovering materials with first-principles computational methods (0.3 MiB)
- TDDFT in massively parallel computer architectures; the OCTOPUS project (0.3 MiB)
- The Atomic Simulation Environment - A Python library for working with atoms (2.9 MiB)
- The Bogoliubov-de Gennes (BDG) equations for superconductors: why and how we solve them (0.2 MiB)
The CECAM Electronic Structure Library and the modular software development paradigm (1.7 MiB)
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals (13.6 MiB)- The ELPA library - scalable parallel eigenvalue solutions for electronic structure theory and computational science (0.5 MiB)
- The SIESTA method for linear scaling ab initio simulations (1.2 MiB)
- Theory of Heusler and Full-Heusler compounds (0.3 MiB)
- Theory of solid/electrolyte interfaces (1.1 MiB)
- Third-generation MTOs (1.2 MiB)
- Three European Centers of Excellence in Computational Science (0.9 MiB)
- Towards a Common Data Format for Computational Materials Science (0.6 MiB)
Understanding metal bonding (1.2 MiB)- Using Chebyshev-filtered subspace iteration methods to solve the Kohn-Sham problem (0.5 MiB)
- Variable cell-shape molecular dynamics (0.1 MiB)
- Newsletters
- Workshops
- 01 CECAM PCPV Abstract Book (0.4 MiB)
2020 Psi-k Community Meeting (7.2 MiB)
CECAM DFG2019Report CEP TW2 (36 KiB)
CECAM WS CEP 2019 Gruppenfoto (1.8 MiB)
Cep Poster (1.4 MiB)
ElDeBaAp scientific report (55 KiB)
ETSF YRM Report (0.5 MiB)
List Of Participants (17 KiB)- List Of Participants (0.1 MiB)
- List Of Participants - Psi-k Report (17 KiB)
MSSC2017 Psi-k Report (0.6 MiB)
MSSC2017 Psi-k Report (0.6 MiB)- Total Energy And Force Methods - Booklet (1.2 MiB)
- Total Energy And Force Methods - Booklet (1.2 MiB)
Ab initio (from electronic structure) calculation of complex processes in materials
