BIVAQUM
Financiado
Bivariational Approximations in Quantum Mechanics and Applications to Quantum Ch...
The standard variational principles (VPs) are cornerstones of quantum mechanics, and one can hardly overestimate their usefulness as tools for generating approximations to the time-independent and
time-dependent Schröodinger equat...
The standard variational principles (VPs) are cornerstones of quantum mechanics, and one can hardly overestimate their usefulness as tools for generating approximations to the time-independent and
time-dependent Schröodinger equations. The aim of the proposal is to study and apply a generalization of these, the bivariational principles (BIVPs), which arise naturally when one does not assume a priori that the system Hamiltonian is Hermitian. This unconventional approach may have transformative impact on development of ab initio methodology, both for electronic structure and dynamics.
The first objective is to establish the mathematical foundation for the BIVPs. This opens up a whole new axis of method development for ab initio approaches. For instance, it is a largely ignored fact that the popular traditional coupled cluster (TCC) method can be neatly formulated with the BIVPs, and TCC is both polynomially scaling with the number of electrons and size-consistent. No variational method enjoys these properties simultaneously, indeed this seems to be incompatible with the standard VPs.
Armed with the BIVPs, the project aims to develop new and understand existing ab initio methods. The second objective is thus a systematic multireference coupled cluster theory (MRCC) based on the BIVPs. This
is in itself a novel approach that carries large potential benefits and impact. The third and last objective is an implementation of a new coupled-cluster type method where the orbitals are bivariational
parameters. This gives a size-consistent hierarchy of approximations to multiconfiguration
Hartree--Fock.
The PI's broad contact with and background in scientific disciplines such as applied mathematics and nuclear physics in addition to quantum chemistry increases the feasibility of the project.
ver más
Duración del proyecto: 75 meses
Fecha Inicio: 2015-02-19
Fecha Fin: 2021-05-31
Fecha Fin: 2021-05-31
Línea de financiación: concedida
El organismo H2020 notifico la concesión del proyecto el día 2021-05-31
Línea de financiación objetivo
El proyecto se financió a través de la siguiente ayuda:
ERC-StG-2014:
ERC Starting Grant
Cerrada
hace 10 años
Presupuesto
El presupuesto total del proyecto asciende a
1M€
Líder del proyecto
Innovasjon Norge
No se ha especificado una descripción o un objeto social para esta compañía.
264.89K€ |
Participante