A generalized-gradient approximation exchange hole model for dispersion coefficients

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.

This study evaluates and compares several machine learning methods on the effects of different parameters in lead adsorption capacity. pH, contact time, adsorbent dosage and initial lead concentration were considered as inputs and adsorption capacity was r ...

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the ...

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates, elucidating the catalytic mechanism of this multi-redox reaction on metal-oxide photoanodes remains a ...

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

Machine learning promises to accelerate materials discovery by allowing computational efficient property predictions from a small number of reference calculations. As a result, the literature has spent a considerable effort in designing representations tha ...

Metallic transition metal dichalcogenides, such as tantalum diselenide (TaSe2), display quantum correlated phenomena of superconductivity and charge density waves (CDWs) at low temperatures. Here, the photophysics of 2H-TaSe2 during CDW transitions is reve ...

A generalized-gradient approximation exchange hole model for dispersion coefficients

Chat with Graph Search

Investigation of effective processes parameters on lead (II) adsorption from wastewater by biochar in mild air oxidation pyrolysis process

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

The ONETEP linear-scaling density functional theory program

Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Chemical machine learning with kernels: The impact of loss functions

Phonon origin and lattice evolution in charge density wave states