Turning gold standard quantum chemistry into a routine simulation tool: predicti...
Turning gold standard quantum chemistry into a routine simulation tool: predictive properties for large molecular systems
We propose comprehensive theoretical method development targeting a long-standing dilemma in molecular
quantum simulations between controllable predictive power and affordable computational time. While the
outstanding reliability...
ver más
¿Tienes un proyecto y buscas un partner? Gracias a nuestro motor inteligente podemos recomendarte los mejores socios y ponerte en contacto con ellos. Te lo explicamos en este video
Proyectos interesantes
SEMICOMPLEX
Divide and conquer ab initio semiclassical molecular dynamic...
2M€
Cerrado
DIEinPEACE
Double Incremental Expansion in Potential Energies from Auto...
207K€
Cerrado
UNZA08-4E-023
SUPERCOMPUTADOR DE MEMORIA COMPARTIDA BIFI-CECAM
419K€
Cerrado
TREX
Targeting Real chemical accuracy at the EXascale
5M€
Cerrado
ENGAGE
Enabling the Next Generation of Computational Physicists and...
3M€
Cerrado
CTQ2009-09370
APLICACIONES DE LA SEMEJANZA MOLECULAR CUANTICA Y DE MODELOS...
11K€
Cerrado
Información proyecto aCCuracy
Duración del proyecto: 60 meses
Fecha Inicio: 2023-06-07
Fecha Fin: 2028-06-30
Fecha límite de participación
Sin fecha límite de participación.
Descripción del proyecto
We propose comprehensive theoretical method development targeting a long-standing dilemma in molecular
quantum simulations between controllable predictive power and affordable computational time. While the
outstanding reliability of quantum chemistry’s gold standard model is repeatedly corroborated against experiments,
its traditional form is limited to the size of an amino acid molecule. By exploiting the short-range nature
of leading interaction contributions, a handful of groups, including ours, have recently extended the reach of
such quantitative energy computations up to a few hundred atoms. However, these state-of-the-art models are
still too demanding and are not at all equipped to compute experimentally relevant dynamic, spectroscopic, and
thermodynamic molecular properties.
Thus, to break down these barriers, we will further accelerate our cutting-edge gold standard methods up
to few 1000 atoms via concerted theoretical and algorithmic developments, and high-performance software
design. Additionally, we will take into account biochemical, crystal, and solvent environment effects via
cost-efficient embedding models. For the first time, we will also derive and implement practical approaches to
compute static and dynamic observable properties for large molecules at the gold standard level. The exceptional
capabilities of the new methods will enable us to study challenging chemical processes
of practical importance which are not accessible with chemical accuracy for any current lower-cost alternative.
We aim at modeling and understanding intricate covalent- and non-covalent interactions governing supramolecular
and protein-ligand binding as well as the mechanism of organo-, organometallic, surface, and enzyme catalytic
reactions.
Once successful, this project we will deliver groundbreaking and open access tools for the systematically
improvable and predictive quantum simulation of large molecules in realistic conditions and environments.