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

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Speed and efficiency of codes for atomistic simulations can be improved through refactoring and tailoring for GPU architectures. This activity, however, comes with associated, often overlooked, costs, namely a reduced readability and flexibility upon optim ...

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

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 ...

Quantum Field Theories are a central object of interest of modern physics, describing fundamental interactions of matter. However, current methods give limited insight into strongly coupling theories. S-matrix bootstrap program, described in this thesis, a ...

This thesis presents the development, construction, and benchmark of an experimental platform that combines cold fermionic 6Li atoms with locally controllable light-matter interactions. To enable local control, a new device, the cavity-microscope, was crea ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Combining superconducting resonators and quantum dots has triggered tremendous progress in quantum information, however, attempts at coupling a resonator to even charge parity spin qubits have resulted only in weak spin-photon coupling. Here, we integrate ...

When the available collision energy is much above the mass of the particles involved, scattering amplitudes feature kinematic configurations that are enhanced by the much lower virtuality of some intermediate particle. Such configurations generally factori ...

Quantum optics studies how photons interact with other forms of matter, the understanding of which was crucial for the development of quantum mechanics as a whole. Starting from the photoelectric effect, the quantum property of light has led to the develop ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

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 ...

A density wave (DW) is a fundamental type of long-range order in quantum matter tied to self-organization into a crystalline structure. The interplay of DW order with superfluidity can lead to complex scenarios that pose a great challenge to theoretical an ...

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 ...

Graphene nanoribbons (GNRs) have gained significant attention in nanoelectronics due to their potential for precise tuning of electronic properties through variations in edge structure and ribbon width. However, the synthesis of GNRs with highly sought-aft ...

This thesis reports on the realization of the first experiments conducted with superfluid, strongly interacting Fermi gases of 6Li coupled to the light field of an optical cavity. In the scope of existing ultracold atomic platforms, this is the first time ...

A search for new physics in final states consisting of at least one photon, multiple jets, and large missing transverse momentum is presented, using proton-proton collision events at a center-of-mass energy of 13 TeV. The data correspond to an integrated l ...

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

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

Chattez avec Graph Search

A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Efficient and insightful descriptors for representing molecular and material space

Bootstrapping amplitudes of scalar particles

A Cavity-Microscope for Quantum Simulations with Locally-Controllable All-to-All Interactions

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Strong coupling between a microwave photon and a singlet-triplet qubit

Low-virtuality splitting in the Standard Model

Room-Temperature Quantum Optomechanics and Free-Electron Quantum Optics

Orbital-Resolved DFT plus U for Molecules and Solids

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Density-wave ordering in a unitary Fermi gas with photon-mediated interactions

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons

Many-body physics with strongly interacting fermions coupled to light

Search for new physics in multijet events with at least one photon and large missing transverse momentum in proton-proton collisions at 13 TeV

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Murunskite - a new class of functional material