Density functional theory

• 26–28 Dec 2026

  The 16th National Conference on Theoretical and Computational Chemistry of the Chinese Chemical Society

  conference · in-person · Shenzhen, CN · Theoretical Chemistry Committee of the Chinese Chemical Society

  The 16th National Conference on Theoretical and Computational Chemistry of the Chinese Chemical Society will be held in Shenzhen from Dec 26-28, 2026.

  electronic-structuredftwavefunction-methodsphotochemistryquantum-dynamics

• 6–8 Jan 2027

  Computational Methods for Defects in Solids Workshop

  workshop · in-person · Cambridge, GB · Seán Kavanagh, Keith McKenna, Alexander Squires, Samuel Murphy

  A workshop bringing together experts and early-career researchers to discuss theoretical and computational advances in modelling defects in solids. Topics include computational software for defect modelling, machine-learned potentials, beyond-DFT methods, and applications in energy conversion, catalysis, and quantum information. Abstracts and registration are open.

  catalysisdftexcited-statesmaterials-modelingml-chemistry

• 13–15 Jan 2027

  International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods

  workshop · in-person · Trieste, IT · CECAM-IT-SISSA

  Renowned biennial workshop on recent progress in electronic structure methods and their applications, bridging the large-scale Psi-k conference and smaller single-method workshops. Held at ICTP, Trieste since 1987 (the series began in 1984), it covers DFT, TDDFT, GW-BSE, DMFT, quantum Monte Carlo, DMRG, high-throughput workflows, and machine learning, with a focus on challenging applications to complex materials, interfaces, liquids, and low-dimensional systems in condensed matter physics, chemistry, and materials science.

  electronic-structuredftmaterials-modelingregistration 11 Dec 2026

• 8–12 Mar 2027

  All electron DFT with Fleur - a Hands-on Tutorial

  school · hybrid · Jülich, DE · CECAM-DE-JUELICH, Forschungszentrum Jülich

  The workshop offers hands-on training on the FLEUR code, an all-electron full-potential linearized augmented-plane-wave (FLAPW) implementation. Density functional theory (DFT) is the standard for predicting electronic, magnetic, and structural properties of materials, and FLAPW is a robust, precise method for DFT calculations on crystals, surfaces, and thin films. The training is designed to help users master these techniques and interact directly with the developers of the code.

  dftelectronic-structuresoftware-hpcregistration 5 Feb 2027

• 22–25 Mar 2027

  Challenges in ionic fluids: Theory, simulation, and experiment

  workshop · in-person · Lausanne, CH · Stephen Cox (Durham University); Susan Perkin (Oxford University); Benjamin Rotenberg (CNRS and Sorbonne Université)

  Ionic fluids, such as electrolyte solutions and ionic liquids, are essential in biological and physical sciences but are challenging to understand due to their multiscale nature and the competition between short-range steric and long-range Coulomb interactions. This workshop brings together researchers in theory, simulation, and experiment to explore how recent advances—such as machine-learned potentials, classical density functional theory, and advanced spectroscopic techniques—can help tackle these major outstanding issues.

  molecular-dynamicsdftml-potentialsspectroscopysoft-matter

• 28 Mar – 2 Apr 2027

  Current Topics in Theoretical Chemistry 2027

  workshop · in-person · CECAM-TW, TW · Julia Contreras, Chao-Ping Hsu, Ángel Martín Pendás, Eduard Matito, Henryk Witek

  Workshop on current topics in theoretical chemistry, prioritizing areas that enhance fundamental understanding and contribute to academic communities in Taiwan and the broader Asian region. It highlights two critical fields: density functional theories, addressing fractional charge and spin errors; and dynamics simulations for revealing catalysis, solvation, and complex processes, including machine-learning-enabled simulations and nonadiabatic nuclear-electronic dynamics for coupled electronic-nuclear motions. It aims to share advanced research.

  catalysisdftexcited-statesml-potentialsmolecular-dynamics