26 citations · 36 across the 2 of their papers we have counts for
4 papers · 1 filter
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Accurate and scalable exchange-correlation with deep learning
Giulia Luise, Chin-Wei Huang, Thijs Vogels +25
Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable…
Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
Sebastian Ehlert, Jan Hermann, Thijs Vogels +11
Accurate thermochemical data with sub-chemical accuracy (within 1 kcal mol of the empirical ground truth) are essential for advancing computational chemistry methods. Howeve…
DeepQMC: an open-source software suite for variational optimization of deep-learning molecular wave functions
Zeno Schätzle, Bernát Szabó, Matĕj Mezera +2
Computing accurate yet efficient approximations to the solutions of the electronic Schrödinger equation has been a paramount challenge of computational chemistry for decades. Quant…