465 citations · 1.2k across the 8 of their papers we have counts for
9 papers
Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and a Path to Best Practices for Machine Learning in Chemistry
Gaurav Vishwakarma, Aditya Sonpal, Johannes Hachmann
This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metr…
Advances of Machine Learning in Molecular Modeling and Simulation
Mojtaba Haghighatlari, Johannes Hachmann
In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, com…
High-Throughput Computational Studies in Catalysis and Materials Research, and their Impact on Rational Design
Mohammad Atif Faiz Afzal, Johannes Hachmann
In the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully i…
Analytic response theory for the density matrix renormalization group
Jonathan J. Dorando, Johannes Hachmann, Garnet Kin-Lic Chan
We propose an analytic response theory for the density matrix renormalization group whereby response properties correspond to analytic derivatives of density matrix renormalization…
Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and β-carotene
Debashree Ghosh, Johannes Hachmann, Takeshi Yanai +1
In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional…
An Introduction to the Density Matrix Renormalization Group Ansatz in Quantum Chemistry
Garnet Kin-Lic Chan, Jonathan J. Dorando, Debashree Ghosh +4
The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has en…