Explore the words cloud of the BIVAQUM project. It provides you a very rough idea of what is the project "BIVAQUM" about.
The following table provides information about the project.
UNIVERSITETET I OSLO
|Coordinator Country||Norway [NO]|
|Total cost||1˙499˙572 €|
|EC max contribution||1˙499˙572 € (100%)|
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
|Duration (year-month-day)||from 2015-04-01 to 2020-11-30|
Take a look of project's partnership.
|1||UNIVERSITETET I OSLO||NO (OSLO)||coordinator||1˙499˙572.00|
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.
|year||authors and title||journal||last update|
Thomas Bondo Pedersen, Simen Kvaal
Symplectic integration and physical interpretation of time-dependent coupled-cluster theory
published pages: 144106, ISSN: 0021-9606, DOI: 10.1063/1.5085390
|The Journal of Chemical Physics 150/14||2020-02-05|
Andre Laestadius, Markus Penz, Erik I. Tellgren, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker
Generalized Kohnâ€“Sham iteration on Banach spaces
published pages: 164103, ISSN: 0021-9606, DOI: 10.1063/1.5037790
|The Journal of Chemical Physics 149/16||2020-02-05|
Fabian M. Faulstich, Andre Laestadius, Ã–rs Legeza, Reinhold Schneider, Simen Kvaal
Analysis of the Tailored Coupled-Cluster Method in Quantum Chemistry
published pages: 2579-2607, ISSN: 0036-1429, DOI: 10.1137/18m1171436
|SIAM Journal on Numerical Analysis 57/6||2020-02-05|
Andre Laestadius, Erik I. Tellgren
Densityâ€“wave-function mapping in degenerate current-density-functional theory
published pages: , ISSN: 2469-9926, DOI: 10.1103/PhysRevA.97.022514
|Physical Review A 97/2||2019-11-15|
Erik I. Tellgren, Andre Laestadius, Trygve Helgaker, Simen Kvaal, Andrew M. Teale
Uniform magnetic fields in density-functional theory
published pages: 24101, ISSN: 0021-9606, DOI: 10.1063/1.5007300
|The Journal of Chemical Physics 148/2||2019-11-15|
Andre Laestadius, Simen Kvaal
Analysis of the Extended Coupled-Cluster Method in Quantum Chemistry
published pages: 660-683, ISSN: 0036-1429, DOI: 10.1137/17M1116611
|SIAM Journal on Numerical Analysis 56/2||2019-11-15|
Rolf H. Myhre
Demonstrating that the nonorthogonal orbital optimized coupled cluster model converges to full configuration interaction
published pages: 94110, ISSN: 0021-9606, DOI: 10.1063/1.5006160
|The Journal of Chemical Physics 148/9||2019-11-15|
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