Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

About
Privacy
Disclaimer

Graph Chatbot

Related publications (32)

Universality of loop corrected soft theorems in 4d

In [1], logarithmic correction to subleading soft photon and soft graviton theorems have been derived in four spacetime dimensions from the ratio of IR-finite S-matrices. This has been achieved after factoring out IR-divergent components from the tradition ...

Springer Nature2023

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Tommaso Chiarotti

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

EPFL2023

Optical manipulation of plasmonic nanoparticles: Applications in surface chemistry and nano-optics

Jeonghyeon Kim

Optical tweezers are devices that can manipulate nano- and microparticles using a laser. The principle of optical tweezers is to apply a force to an object using the momentum of light. This force is very small, but it is sufficient to move things in the mi ...

EPFL2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Ultrafast Electron Microscopy of Nanoscale Charge Dynamics in Semiconductors

Fabrizio Carbone, Ivan Madan, Giovanni Maria Vanacore, Francesco Barantani, Ido Kaminer, Kangpeng Wang, Simone Gargiulo

The ultrafast dynamics of charge carriers in solids plays a pivotal role in emerging optoelectronics, photonics, energy harvesting, and quantum technology applications. However, the investigation and direct visualization of such nonequilibrium phenomena re ...

AMER CHEMICAL SOC2023

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

EPFL2023

A recipe for cracking the quantum scaling limit with machine learned electron densities

Mario Geiger

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

Hint for a TeV neutrino emission from the Galactic Ridge with ANTARES

Randoald Müller, Andrii Neronov, Javier García Hernández

Interactions of cosmic ray protons, atomic nuclei, and electrons in the interstellar medium in the inner part of the Milky Way produce γ-ray flux from the Galactic Ridge. If the γ-ray emission is dominated by proton and nuclei interactions, a neutrino flux ...

2023

Multivalent Pattern Recognition Through Engineering of Spatial Tolerance in DNA-Based Nanomaterials

Hale Bila

Strength in numbers, combining many weak interactions into an overall strong connection, is the fundamental principle of multivaleny. This concept has been exploiting for the engineering of super-selective cell-targeting materials, which generally display ...

EPFL2022

The Forward Physics Facility at the High-Luminosity LHC

Martin Bauer, Alexey Boyarsky, Enrico Bertuzzo, Lesya Shchutska, Wenjing Wu, Karan Kumar, Francesco Cerutti, Wei Liu, Patrick Foldenauer, Yi Zhang, Saurabh Nangia, Raffaele Tito D'Agnolo, Emanuele Copello, Ji Hyun Kim, Yiming Li, Zheng Wang, Jing Li

High energy collisions at the High-Luminosity Large Hadron Collider (LHC) produce a large number of particles along the beam collision axis, outside of the acceptance of existing LHC experiments. The proposed Forward Physics Facility (FPF), to be located s ...

2023

Production of Chern-Simons bosons in decays of mesons

Kyrylo Bondarenko, Pavlo Kashko

We consider the effective interaction of quarks with a new GeV-scale vector particle that couples to electroweak gauge bosons by the so-called effective Chern-Simons (CS) interaction. We call this particle the CS boson. We construct effective Lagrangian of ...

IOP Publishing Ltd2022

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules

Jiri Vanicek, Nikolay Golubev

Exposing a molecule to an intense light pulse can create a nonstationary quantum state, thus launching correlated dynamics of electrons and nuclei. Although much had been achieved in the understanding of fundamental physics behind the electron-nuclear inte ...

SWISS CHEMICAL SOC2022

Page 2 of 2