[Open Access] Precise Quantum Chemistry calculations with few Slater Determinants

Demonstrates that a compact set of optimized non‑orthogonal determinants can achieve near‑state‑of‑the‑art accuracy in correlated electronic structure calculations.

https://www.nature.com/articles/s41467-026-70255-z

📢 Austria – Postdoc Position in Materials Theory at University of Salzburg

🏛 University: Paris Lodron University of Salzburg
🌍 Country: Austria

🎓 Fields:
Physics, Chemistry, Materials Science, Computational Science, Physical Chemistry


Are you passionate about advancing the theoretical understanding of materials and eager to contribute to groundbreaking research in a collaborative, international environment?


The position is based within the Materials Theory group, focusing on the chemistry and physics of materials. Materials theory is a cornerstone of modern science and technology, enabling the prediction and understanding of material properties at the atomic and electronic levels. Research in this area underpins advances in electronics, energy storage, catalysis, and sustainable materials.

🔗 Find out more and Apply Now:

⚠️ Android users: If it doesn't open, use "Open in browser"

https://phdfinder.com/2026/03/30/austria-postdoc-position-in-materials-theory-at-university-of-salzburg/?utm_source=telegram&utm_medium=social&utm_campaign=job_post



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Pairs of atoms observed existing in two places at once for the first time https://share.google/PLlPCmrarZmjuikM6

AVOGADRO 2 IS HERE!!!

Rebuilt from the ground up: fast modern rendering, improved stability, designed for the next generation of molecular, biomolecule, and materials research & education. 🧪 ⚗️

https://avogadro.cc/install/
https://discuss.avogadro.cc

#opensource #openscience #compchem

Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning

First neural-network kinetic energy functional that makes orbital-free DFT both chemically accurate and variationally stable for diverse organic molecules, including drug-like systems. Trained on perturbed densities to guarantee convergence. Widely discussed in Q1 2026; model and code publicly available.

🔬 Join the TURBOMOLE development team!

A PhD position in computational chemistry is open in the Quantum Chemistry Group of Prof. Dr. Christof Hättig at Ruhr-Universität Bochum.

🎯 The project: Develop advanced coupled-cluster methods for electronically excited states in solution — with direct applications to emission and phosphorescence spectra of OLED and TADF materials.

💻 As part of this project, you will contribute directly to TURBOMOLE, implementing cutting-edge coupled-cluster response theory and modern solvation models into one of the world's leading quantum chemistry packages.

🌐 The position is embedded in the RESOLV Cluster of Excellence, offering an outstanding interdisciplinary research environment with strong international collaborations.

📋 Key details:
▸ Start: October 2026
▸ Duration: 3 years (E13 TV-L, 67%)
▸ Application deadline: July 31, 2026

👉 Apply here: https://lnkd.in/d5dPPyJt

🔎 Source: https://shorturl.at/IHCwY

📢 Switzerland – PhD Position in Computational Chemistry at University of Zurich

🏛 University: University of Zurich
🌍 Country: Switzerland

🎓 Fields:
Chemistry, Computational Chemistry, Physics, Materials Science, Machine Learning


Are you driven to advance the frontiers of computational chemistry and eager to work at the intersection of chemistry, physics, biology, and materials science? If you are seeking a highly interdisciplinary PhD opportunity that leverages cutting-edge computational methods and machine learning, this position at the University of Zurich may be the ideal next step in your academic journey.


This PhD position is centered on advanced computational chemistry, with a particular emphasis on the development and application of innovative methodologies. The research spans several cutting-edge areas: machine learning (ML)-enhanced catalysis and spectroscopy, ML-assisted sampling techniques, embedding approaches for complex systems, and the study of complex liquids and interfaces. These topics are of significant importance in contemporary science, as they enable a deeper understanding of chemical processes at the molecular level and drive innovation in materials science, energy, and biotechnology. By integrating machine learning with traditional computational methods, the project aims to solve complex scientific challenges and pave the way for new discoveries in catalysis and spectroscopy.

🔗 Find out more and Apply Now:

⚠️ Android users: If it doesn't open, use "Open in browser"

https://phdfinder.com/2026/04/15/switzerland-phd-position-in-computational-chemistry-at-university-of-zurich/



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POSTDOCTORAL POSITION IN THEORETICAL/COMPUTATIONAL CHEMISTRY – BOSTON UNIVERSITY

We are seeking a highly motivated postdoctoral researcher to join our group in the Department of Chemistry at Boston University.

This project focuses on developing computational approaches to simulate redox reactions and electron transfer in biological systems, integrating multiscale modeling with advanced quantum chemistry methods, including polarizable QM/MM approaches enhanced by machine learning.

Qualifications:
•Ph.D. in Theoretical Chemistry or a related field
•Strong programming skills (Python and C++)
•Experience in biomolecular simulations and electronic structure methods
•Familiarity with machine learning in computational chemistry (preferred)

The initial appointment is for one year, with the possibility of extension upon mutual agreement.

To apply or request further information, please contact Ksenia Bravaya (bravaya@bu.edu). Applications should include a brief description of current research, a CV, and a list of three references.

Learn more about our research: https://lnkd.in/ee6CvV5E

Source: https://shorturl.at/DZZ9p

QMCPACK v4.2.0 — high-performance quantum Monte Carlo

Repository: https://github.com/QMCPACK/qmcpack

Key features
* Advanced Variational, Diffusion, and Auxiliary-Field QMC implementations
* Hybrid parallelism (MPI/OpenMP) with GPU acceleration (CUDA/HIP/SYCL)
* Optimized for large-scale HPC environments

Practical implications
* Enables benchmark-quality correlated electronic structure beyond CCSD(T) regimes
* Increasingly relevant for solid-state and strongly correlated systems
* Serves as a reference method for validating ML and DFT approaches

xyzrender: Publication-quality molecular graphics.

Render molecular structures as publication-quality SVG, PNG, PDF, and animated GIF from XYZ, mol/SDF, MOL2, PDB, SMILES, CIF, cube files, quantum chemistry input or output — from the command line or from Python/Jupyter.

https://github.com/aligfellow/xyzrender

LightCone is a web-based molecular visualization and structure editing tool developed by QuantaBricks. It is designed to be user-friendly, allowing high-school students to engage with molecular structures without prior tutorials. The tool supports various features such as editing bond lengths, angles, and dihedrals, as well as fragment selection with rotation and translation. LightCone is permanently free and runs entirely in the browser, ensuring that no data ever leaves the user's device. The upcoming desktop version will add additional features like large-trajectory rendering and molecular orbital visualization.

https://lightcone.quanta-bricks.com

(here is the paper about it) 😉

https://www.nature.com/articles/s41557-026-02123-8

Want to try the new g-xTB on your ORCA (or stand-alone)?

Grab the development version binary here:
https://github.com/grimme-lab/g-xtb

Unpack it.

Inside your ORCA directory, back up your current otool_xtb:

cp otool_xtb otool_xtb.bkp

Replace it with the new xTB binary:

cp ../xtb otool_xtb

You are now ready to use it.

In your ORCA input, just add:

! XTB

%xtb
  XTBINPUTSTRING "--gxtb"
end