Atom-centered potentials for describing dispersion forces in density functional theory

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Precise control of multiple spin states on the atomic scale presents a promising avenue for designing and realizing magnetic switches. Despite substantial progress in recent decades, the challenge of achieving control over multiconfigurational reversible s ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Fermi surfaces can undergo sharp transitions under smooth changes of parameters. Such transitions can have a topological character, as is the case when a higher-order singularity, one that requires cubic or higher-order terms to describe the electronic dis ...

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

Ferrous iron(II) hexacyanide in aqueous solutions is known to undergo photoionization and photoaquation reactions depending on the excitation wavelength. To investigate this wavelength dependence, we implemented ultrafast two-dimensional UV transient absor ...

The vital contribution of Mg2+ ions to RNA biology is challenging to dissect at the experimental level. This calls for the integrative support of atomistic simulations, which at the classical level are plagued by limited accuracy. Indeed, force fields intr ...

We introduce a new ab initio derived reactive potential for the simulation of CdTe within density functional theory (DFT) and apply it to calculate both static and dynamical properties of a number of systems (bulk solid, defective structures, liquid, surfa ...

Molecular heterojunctions, such as the one based on copper phthalocyanine (CuPc) and carbon fullerene (C-60) molecules, are commonly employed in organic photovoltaic cells as electron donor-acceptor pairs. We have investigated the different atomic structur ...

A functional integration approach – whose main ingredient is the Hubbard-Stratonovich transformation – for the quantum nonrelativistic many-fermion problem is investigated. With this method, the ground state energy correponds to a systematic expansion in p ...

Atom-centered potentials for describing dispersion forces in density functional theory

Chat with Graph Search

Light-Controlled Multiconfigurational Conductance Switching in a Single 1D Metal-Organic Wire

Automated all-functionals infrared and Raman spectra

Single monkey-saddle singularity of a Fermi surface and its instabilities

Multi-scale approach for the prediction of atomic scale properties

Photoaquation Mechanism of Hexacyanoferrate(II) Ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies

Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S

Theoretical investigation of the C-60/copper phthalocyanine organic photovoltaic heterojunction

Large atoms and quantum dots