Hola,
¿eres nuevo aquí?

Regístrate gratis y conecta tu empresa con financiación pública, partners y proyectos.

Tengo cuenta

Regístrate

Ver video

MOLEQULE

Financiado

Cerrado

Unraveling molecular quantum dynamics with accelerated ab initio algorithms

Many physical and chemical processes in nature as well as an increasing number of man-made devices exploit the quantum properties of electrons, nuclei, and the quantum signatures of the coupling between nuclear and electronic moti... ver más

28/02/2022

EPFL

2M€

Presupuesto del proyecto: 2M€

Líder del proyecto

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 2 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2022-02-28

ERC-CoG-2015: ERC Consolidator Grant

I+D

Cerrada hace 9 años

0% 100% 100%

Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

2 Participantes

EPFL

2.00M€ | Lider

PREMO

502.20K€ | Participante

Conecta tu I+D

¿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

NQEAIMD Fast and accurate simulation of nuclear quantum effects in a... 200K€ Cerrado

PRE2019-091413 Strongly Quantum Dynamics (Computacion Cuantica) 98K€ Cerrado

BeBOP Quantum Dynamics Beyond the Born Oppenheimer Picture Making... 171K€ Cerrado

PRE2018-084489 Strongly Quantum Dynamics 93K€ Cerrado

PID2021-122549NB-C21 DINAMICA DE REACCION CUANTICA Y SEMICLASICA 97K€ Cerrado

BIVAQUM Bivariational Approximations in Quantum Mechanics and Applic... 1M€ Cerrado

Duración del proyecto: 67 meses Fecha Inicio: 2016-07-12
Fecha Fin: 2022-02-28

Líder del proyecto

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 2M€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto Many physical and chemical processes in nature as well as an increasing number of man-made devices exploit the quantum properties of electrons, nuclei, and the quantum signatures of the coupling between nuclear and electronic motions. To optimize the design of novel devices and to correctly interpret physical processes studied, e.g., by experiments probing the molecular dynamics induced by interactions with ultrafast laser pulses, quantitative simulations are required. Although ninety years have passed since the discovery of Schrödinger’s equation, these simulations remain extremely difficult for systems with more than a few degrees of freedom. While some physicists are satisfied with a theoretical model that describes the system qualitatively, in chemistry the promising term ``ab initio quantum molecular dynamics'' is frequently misused for methods treating nuclear motion classically and using quantum mechanics only for electrons. The first goal of this project is, therefore, to bridge these two philosophies and combine accurate ab initio electronic structure calculations with accurate quantum or semiclassical treatment of the nuclear dynamics. Since the exact solution of time-dependent Schrödinger’s equation scales exponentially with the number of atoms, accelerating computers even by orders of magnitude will not break the exponential barrier to simulating molecular quantum dynamics. The second goal of this project is, therefore, developing and implementing both exact and approximate computationally efficient quantum dynamics methods applicable to polyatomic molecules. The last goal of the project is developing systematic methods for interpreting spectra of complex systems in terms of the underlying nuclear and electronic dynamics. To summarize in simple terms, the ultimate objective is developing theoretical methods that will allow replacing the popular classical molecular dynamics movies by their quantum analogs.

Conecta tu I+D

Entra hoy

¿Olvidé mi contraseña?

Financiación

Empresas

CTIs/Universidades

Proyectos

Investigadores