SOURCE-LINKED INTELLIGENCE

Field-Theory Approach to Molecular Interactions

CORDIS · observation · Publication date unknown

ar Hamiltonians for modeling large-scale systems with 10^4-10^6 atoms. The applicability of these challenging developments to realistic molecules will be ensured by: (WP3) implementation of non-local machine learning force fields based on second-quantized matrix Hamiltonians for efficient molecular dynamics simulations of molecular ensembles, (WP4) implementation of QED/FIT methods in an open-source package FITMOL for increasing the accuracy, improving the efficiency, and enhancing the insight that one obtains from quantum-mechanical calculations of large molecules. It is my vision that revealing fundamental mechanisms of functional (bio)molecules with millions of atoms requires a radically new field-theory approach to molecular interactions. Achieving this goal will be the main breakthrough of the FITMOL project. quantum fluctuations, complex molecules, quantum field theory, machine learning

Read original source ↗ Open in workspace

recordType

award

status

SIGNED

region

EU

value

2500000

unit

EUR