Concept
Electronic correlation
Related publications (218)
Efficient and insightful descriptors for representing molecular and material space
Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
EPFL2024Accelerometry as a tool for measuring the effects of transcranial magnetic stimulation
Pierre Theopistos Vassiliadis, Julie Duqué
Objective: We predicted that accelerometry would be a viable alternative to electromyography (EMG) for assessing fundamental Transcranial Magnetic Stimulation (TMS) measurements (e.g. Resting Motor Threshold (RMT), recruitment curves, latencies). New Metho ...
Elsevier2024Overhead-constrained circuit knitting for variational quantum dynamics
Giuseppe Carleo, Gian Florin Gentinetta, Friederike Metz
Simulating the dynamics of large quantum systems is a formidable yet vital pursuit for obtaining a deeper understanding of quantum mechanical phenomena. While quantum computers hold great promise for speeding up such simulations, their practical applicatio ...
Verein Forderung Open Access Publizierens Quantenwissenschaf2024Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
We characterize the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent field (CASSCF) al ...
Washington2023Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit
Ursula Röthlisberger, Justin Villard, Martin Peter Bircher
Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...
Washington2023Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
EPFL2023Electrical detection of the flat-band dispersion in van der Waals field-effect structures
Andras Kis, Oleg Yazyev, Kristians Cernevics, Fedele Tagarelli, Edoardo Lopriore, Zhe Sun, Gabriele Pasquale
Two-dimensional flat-band systems have recently attracted considerable interest due to the rich physics unveiled by emergent phenomena and correlated electronic states at van Hove singularities. However, the difficulties in electrically detecting the flat- ...
2023Momentum-resolved spin-conserving two-triplon bound state and continuum in a cuprate ladder
Henrik Moodysson Rønnow, Thorsten Schmitt, Vladimir N. Strocov, Yi Tseng
Studying multi-particle elementary excitations has provided unique access to understand collective many-body phenomena in correlated electronic materials, paving the way towards constructing microscopic models. In this work, we perform O K-edge resonant in ...
NATURE PORTFOLIO2023Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi
Henrik Moodysson Rønnow, Thorbjørn Skovhus
We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...
AMER PHYSICAL SOC2022Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations ...
Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...
SPRINGER/PLENUM PUBLISHERS2022