6533b7d8fe1ef96bd126b006
RESEARCH PRODUCT
On fermionic shadow wave functions for strongly correlated multi-reference systems based on a single Slater determinant
Francesco CalcavecchiaThomas D. KühneThomas D. Kühnesubject
Chemical Physics (physics.chem-ph)PhysicsQuantum PhysicsNuclear TheoryStrongly Correlated Electrons (cond-mat.str-el)FOS: Physical sciencesGeneral Physics and AstronomyComputational Physics (physics.comp-ph)Nuclear Theory (nucl-th)Condensed Matter - Strongly Correlated ElectronsPhysics - Chemical PhysicsShadowSlater determinantDevelopment (differential geometry)Statistical physicsQuantum Physics (quant-ph)Wave functionPhysics - Computational PhysicsNuclear theoryEnergy (signal processing)description
We demonstrate that extending the Shadow Wave Function to fermionic systems facilitates to accurately calculate strongly-correlated multi-reference systems such as the stretched H2 molecule. This development considerably extends the scope of electronic structure calculations and enables to efficiently recover the static correlation energy using just a single Slater determinant.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-04-01 | EPL (Europhysics Letters) |