Concept

Slater determinant

Related publications (9)

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We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving “hidden” additional fermionic deg ...

2022

Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

Martin Peter Bircher

The simulation of condensed matter in first principles Molecular Dynamics (FPMD) heavily relies on Kohn-Sham Density Functional Theory (KS-DFT) calculations. The accuracy of such simulations is governed by the reliability of the underlying potential energy ...

EPFL2018

Quantifying Electronic Phenomena in Organic Chromophores

Antonio Prlj

Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...

EPFL2017

Practical Intramolecular Symmetry Adapted Perturbation Theory via Hartree-Fock Embedding

Jérôme Florian Gonthier

We develop a simple methodology for the computation of symmetry-adapted perturbation theory (SAPT) interaction energy contributions for intramolecular noncovalent interactions. In this approach, the local occupied orbitals of the total Hartree-Fock (HF) wa ...

American Institute of Physics2015

Spin-Orbital Entanglement and the Breakdown of Singlets and Triplets in Sr2RuO4 Revealed by Spin- and Angle-Resolved Photoemission Spectroscopy

Jan Hugo Dil

Spin-orbit coupling has been conjectured to play a key role in the low-energy electronic structure of Sr2RuO4. By using circularly polarized light combined with spin-and angle-resolved photoemission spectroscopy, we directly measure the value of the effect ...

American Physical Society2014

We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu2(BO3)(2). Based on the hopping integrals and Coulomb interactions calculated with local-density approx ...

2008

Dimer phases in quantum antiferromagnets with orbital degeneracy

Dmitri Ivanov

We study and solve the ground-state problem of a microscopic model for a family of orbitally degenerate quantum magnets. The orbital degrees of freedom are assumed to have a directional character and are represented by static Potts-like variables. In the l ...

2007

Multiplets of free d- and f-metal ions: A systematic DFT study

Alain Borel

In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...

2006

Interacting many-body systems in quantum wells: Evidence for exciton-trion-electron correlations

Benoît Marie Joseph Deveaud, Jean Berney, Marcia Portella Oberli, Victoria Ciulin

We report on the nonlinear optical dynamical properties of excitonic complexes in CdTe modulation-doped quantum wells, due to many-body interactions among excitons, trions, and electrons. These were studied by time and spectrally resolved pump-probe experi ...

American Physical Society2004