Implemented under the Norwegian financial mechanism 2014-2021.
Programme operator of the programme ‘applied research’.
The promotor of the Small Grant Scheme 2020 Call.
Keep up to date with the latest developments of the ENDLESS-Mol project.
This patch includes, among other things, some bug fixes. Enjoy v1.3.2!
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs. Enjoy reading!
Marta joint the ENDLESS-Mol project as a co-investigator to work on large-scale modelling. Welcome!
PyBEST: Improved functionality and enhanced performance. Enjoy reading!
This patch includes, among other things, some bug fixes. In addition, we optimized some sub-packages of PyBEST so that it runs faster and requires less memory. Enjoy v1.3.1!
Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials. Enjoy reading!
Lena joint the ENDLESS-Mol project as a co-investigator to develop our GUI. Welcome!
The relationship between structure and excited-state properties in polyanilines from geminal-based methods. Enjoy reading!
The new release version of PyBEST includes, among other things, many unique features, like point-charge and static embedding potentials, pCCD with a CI correction, a 1-dimensional contact potential for model Hamiltonians. In addition, we provide GPU-accelerated computing using the CuPy library, which is defaulted for selected bottleck operations. This release was supported by Norway Grants and NCBR. Have a look.
Benchmarking ionization potentials using the simple pCCD model. Enjoy reading!
A new patch has been released for PyBESTv1.2.0, which includes OpenBLAS support for Apple silicon processors.
The new release version of PyBEST includes, among other things, many unique features, like Ionization Potential CC methods for a pCCD reference function. In addition, we included a CSF implementation for CI-based methods. Have a look.
Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry. Enjoy reading!
Saddem joint the ENDLESS-Mol project as a co-investigator. Welcome!
Max joint the ENDLESS-Mol project as a postdoctoral fellow. Welcome!