BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

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We present a numerical implementation, based on Wannier interpolation, of a Kubo-Greenwood formalism for computing the spatially dispersive optical conductivity in crystals at first order in the wave vector of light. This approach is more efficient than di ...

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Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

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We present a numerical model for the approximation of multiphase flows with free surfaces and strong interfacial effects. The model relies on the multiphase incompressible Navier-Stokes equations, and includes surface tension effects on the interfaces betw ...

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 ...

BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Chattez avec Graph Search

Optical Spatial Dispersion Via Wannier Interpolation

S-R2D2: a spherical extension of the R2D2 deep neural network series paradigm for wide-field radio-interferometric imaging

High-throughput screening of Weyl semimetals

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

SPACE-TIME REDUCED BASIS METHODS FOR PARAMETRIZED UNSTEADY STOKES EQUATIONS

Memristive Control of Plasmon-Mediated Nonlinear Photoluminescence in Au Nanowires

A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Automated all-functionals infrared and Raman spectra

Exciton migration in two-dimensional materials

Anomalous dissipation and other non-smooth phenomena in fluids

Dataset to accompany publication "Quantum-mechanical effects in photoluminescence from thin crystalline gold films"

Quantum-mechanical effects in photoluminescence from thin crystalline gold films

Interpolation and Quantifiers in Ortholattices

Residual-based attention in physics-informed neural networks

Electrical and Optical Manifestations of Flat Band Physics in Van der Waals Materials

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Modeling friction and wear using an adaptive discrete-continuum coupling

A cut-cell method for the numerical simulation of 3D multiphase flows with strong interfacial effects

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