80 citations · 104 across the 13 of their papers we have counts for
4 papers · 1 filter
El Agente Quntur: A research collaborator agent for quantum chemistry
Juan B. Pérez-Sánchez, Yunheng Zou, Jorge A. Campos-Gonzalez-Angulo +12
Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application…
El Agente Estructural: An Artificially Intelligent Molecular Editor
Changhyeok Choi, Yunheng Zou, Marcel Müller +10
We present El Agente Estructural, a multimodal, natural-language-driven geometry-generation and manipulation agent for autonomous chemistry and molecular modelling. Unlike molecula…
Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes
Prachi Sharma, Varinia Bernales, Stefan Knecht +2
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to…
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
Hung Q. Pham, Varinia Bernales, Laura Gagliardi
Density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Des…