Skip to content
Psi-k

Psi-k

Search
  • Home
  • Information
    • What is Psi-k?
    • How to use this site
    • Psi-k and GDPR
  • Read
    • Announcements
    • Psi-k Highlights
    • Psi-k Newsletters
    • Trustees only (password required)
  • People
    • Governance
    • Scientific Advisory Committee
    • Working Groups
    • Contact details
    • Registered users
    • Visitor map
  • Events
    • Psi-k conference
    • CECAM / Psi-k research conferences
    • Psi-k Workshops
    • 2020 Psi-k Community Meeting
  • Money
    • Workshop funding
    • Acknowledgements
  • Calculate
    • Electronic structure methods
    • Software codes

Archives

High-throughput Design of Magnetic Materials

Icon of High-throughput Design of Magnetic Materials High-throughput Design of Magnetic Materials by Hongbin Zhang, Highlight_149.pdf (3.8 MiB)

Questaal: Electronic structure for the future

Icon of Questaal: Electronic structure for the future Questaal: Electronic structure for the future by Dimitar Pashov et al., Highlight_148.pdf (2.9 MiB)

Automated high-throughput Wannierisation

Icon of Automated high-throughput Wannierisation Automated high-throughput Wannierisation by Valerio Vitale et al., Highlight_147.pdf (9.4 MiB)

Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels

Icon of Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels by Thomas Olsen et al., Highlight_146.pdf (0.9 MiB)

Recent advances and applications of machine learning in solid-state materials science

Icon of Recent advances and applications of machine learning in solid-state materials science Recent advances and applications of machine learning in solid-state materials science by Jonathan Schmidt et al., Highlight_145.pdf (10.2 MiB) - https://www.nature.com/articles/s41524-019-0221-0

Simplified DFT methods for consistent structures and energies of large systems

Icon of Simplified DFT methods for consistent structures and energies of large systems Simplified DFT methods for consistent structures and energies of large systems by Eike Caldeweyher and Jan Gerit Brandenburg, Highlight_144.pdf (3.2 MiB)

Electronic correlations in iron under extreme conditions

Icon of Electronic correlations in iron under extreme conditions Electronic correlations in iron under extreme conditions by Leonid Pourovskii, Highlight_143.pdf (2.4 MiB)

The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals

Icon of The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals by Sten Haastrup et al., Highlight_142.pdf (13.6 MiB)

First principles calculation of spin related quantities for point defect qubit research

Icon of First principles calculation of spin related quantities for point defect qubit research First principles calculation of spin related quantities for point defect qubit research by Viktor Ivady et al., Highlight_141.pdf (1.4 MiB)

Spin-fluctuation and spin-relaxation effects of single adatoms from first principles

Icon of Spin-fluctuation and spin-relaxation effects of single adatoms from first principles Spin-fluctuation and spin-relaxation effects of single adatoms from first principles by Julen Ibanez-Azpiroz et al., Highlight_140.pdf (3.5 MiB)

Posts navigation

← Previous 1 2 3 Next →

Alessandro De Vita

1965-2018

Walter Kohn

1923-2016
May 2025
M T W T F S S
 1234
567891011
12131415161718
19202122232425
262728293031  
« Mar    

Ab initio (from electronic structure) calculation of complex processes in materials

  • Login/register
  • Forum mailing lists
    • Instructions
    • Recent posts: all forums
    • Event listings
    • Job listings
    • General announcements
    • Newsletter list
    • Discussion forum
    • Working groups : physical formalisms
      • Density and density-matrix functional theories
      • Perturbative many-body methods
      • Non-perturbative many-body methods
      • Open and non-equilibrium systems
      • Quasi-particle interactions and spectroscopies
    • Working groups: algorithms, software and data
      • Reduced-scaling methods
      • Statistics and configuration sampling
      • Bridging length- and time-scales
      • Software engineering
      • High-throughput screening and data analytics
    • Working groups: applications to real materials and materials design
      • Structural materials
      • Functional materials and devices
      • Magnetism and spintronics
      • Surfaces and interfaces
      • Nanoscale structures (2D, 1D, 0D) and related phenomena
      • Molecules, macromolecules and biomolecules
  • Front page magazine
    • Instructions
    • Post to front page

  • Announcements
  • Events
  • Papers
  • Photos
  • Reports

Recent Posts

  • 2025 Psi-k Funded Workshops
  • Postdoctoral Positions in Solid-State Quantum Information Processing – Adam Gali Grou
  • 27th ETSF Workshop on Electronic Excitations
  • CECAM Flagship Workshop: Machine Learning of First Principles Observables
  • Recent Advances in Computer-aided X-ray Spectroscopy
  • *IMPORTANT* New Psi-k Mailing List
  • Defects in solids for quantum technologies – 2024
  • ETSF-Young Researchers’ Meeting 2024 (YRM)
  • Interdisciplinary workshop on Theory around XFELs, November 18th to 20th in Marseille
  • Psi-k Funding Call now OPEN!
  • Psi-k 2025 Conference: Worldwide Community Call for Symposia
  • 2024 CECAM Psi-k Research Conference
  • Report for Theoretical Spectroscopy Lectures 2024
  • CECAM Flagship Workshop: Electronic Structure Software Development: Advancing the Modular Paradigm
  • LOBSTER School on Chemical Bonding Analysis
  • 2024 Psi-k Funded Workshops Poster
  • CECAM/Psi-k Flagship School on Machine Learning Interatomic Potentials for Young and Early-Career Researchers (ML-IP 2023)
  • Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry and Materials Science 25 January 2024 | 09:30 -12:30 CET
  • Theoretical Spectroscopy Lectures :: Cecam School March 2024
  • New Psi-k Chair
  • Psi-k 2025 Conference
  • Summer School “Towards exascale solutions in Green function methods and advanced DFT” Paphos, Cyprus, October 3-8, 2023
  • CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter
  • Report about workshop “Twistronics of 2D materials: from modelling to real systems”
  • WE-Heraeus workshop on First-principles Green function formalisms
  • Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
  • Psi-K/CECAM Flagship workshop: Open Science with the Atomic Simulation Environment
  • PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS
  • Psi-k Funding Call – Deadline 17 July!
  • Young Researcher’s Hybrid School on Theory and Simulation in Electrochemical Conversion Processes Report
  • ETSF-19th Young Researchers’ Meeting
  • Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear optics
  • Call for outline funding proposals 2024-25
  • TREX Workshop: Code Tuning for the Exascale
  • Actively Learning Materials Science Workshop 2023
  • Workshop on quantum dissipation by swift nuclei in condensed matter
  • Conference on Defects in Solids for Quantum Technologies (DSQT2022)
  • Psi-k supported focus session at DPG Meeting
  • TREX School on QMC with TurboRVB
  • Psi-k Working Groups
  • Psi-k Workshops Poster 2023/24
  • TREX workshop on electronic structure methods for strong correlation: theory, computational algorithms, and codes
  • (no title)
  • Computational modelling of batteries: First-principles quantum chemistry meets continuum approaches
  • Targeting chemical accuracy with quantum Monte Carlo on LUMI
  • Psi-k Community Meeting 2022
  • Psi-k Community Meeting This Friday!
  • 31st Topical Meeting of the International Society of Electrochemistry
  • Psi-k Community Meeting 2022
  • YOUNG RESEARCHER’S WORKSHOP ON MACHINE LEARNING FOR MATERIALS 2022 09-13 May 2022, Trieste (IT) – Report

Recent Comments

  • MBanafsheh on New Psi-k Chair
  • Al-chemist on Report for the workshop “Astrochemistry meets Surface Science: Theoretical Frontiers”
  • blackmarch103 on Progresses in NonEquilibrium Green’s Functions VII
  • claudio on Call For Proposals – 2018 Psi-k Workshops
  • Damian Jones on Call for Psi-k Workshop Proposals 2017
  • cabenavir on Call for Psi-k Workshop Proposals 2017
  • ageorges on Walter Temmerman
  • amit anand on High Tc with QMC
  • R.K.Thapa on Walter Temmerman
  • fanpan903 on Samuel Barber

Archives

  • March 2025
  • February 2025
  • September 2024
  • August 2024
  • July 2024
  • June 2024
  • May 2024
  • April 2024
  • March 2024
  • February 2024
  • January 2024
  • December 2023
  • November 2023
  • October 2023
  • September 2023
  • August 2023
  • July 2023
  • June 2023
  • April 2023
  • March 2023
  • February 2023
  • January 2023
  • December 2022
  • October 2022
  • September 2022
  • July 2022
  • June 2022
  • May 2022
  • April 2022
  • March 2022
  • February 2022
  • January 2022
  • December 2021
  • November 2021
  • October 2021
  • September 2021
  • August 2021
  • July 2021
  • June 2021
  • May 2021
  • April 2021
  • March 2021
  • February 2021
  • January 2021
  • October 2020
  • September 2020
  • July 2020
  • June 2020
  • May 2020
  • April 2020
  • March 2020
  • February 2020
  • January 2020
  • December 2019
  • November 2019
  • October 2019
  • September 2019
  • August 2019
  • July 2019
  • June 2019
  • May 2019
  • April 2019
  • March 2019
  • February 2019
  • January 2019
  • December 2018
  • November 2018
  • October 2018
  • September 2018
  • August 2018
  • July 2018
  • June 2018
  • May 2018
  • April 2018
  • March 2018
  • February 2018
  • January 2018
  • December 2017
  • November 2017
  • October 2017
  • September 2017
  • August 2017
  • July 2017
  • June 2017
  • May 2017
  • January 2017
  • December 2016
  • October 2016
  • September 2016
  • August 2016
  • May 2016
  • April 2016
  • March 2016
  • February 2016
  • January 2016
  • November 2015
  • October 2015
  • August 2015
  • July 2015
  • June 2015
  • May 2015
  • April 2015
  • March 2015
  • September 2014
  • August 2014
  • July 2014
  • June 2014

Who's Online

195 visitors online now
2 guests, 193 bots, 0 members
Map of Visitors

Subscribe to Psi-k front page magazine via email

Enter your email address to subscribe and receive notifications of new posts by email.

Join 1,327 other subscribers
Site managed by Vallico Web