- 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 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