Laboratory of theory and simulation of materials

Laboratory

The Laboratory of Theory and Simulation of Materials (THEOS) at EPFL focuses on understanding, predicting, and designing the properties of complex materials and devices through computational modeling. Their research is dedicated to using quantum-mechanical descriptions to characterize materials directly from first-principles simulations, design new materials with high-throughput calculations, and connect microscopic structure to macroscopic performance. THEOS has a strong emphasis on materials and devices for energy harvesting, conversion, and storage, as well as for information and communication technologies. They have made significant contributions to methodological developments in large-scale simulations, novel exchange correlation functionals, computational spectroscopies, and accurate approaches for describing optical and charge-transfer excitations. Additionally, THEOS actively contributes to open-source computational infrastructures and engages in knowledge transmission through various educational activities and outreach programs.

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Related research domains (8)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Material

Material is a substance or mixture of substances that constitutes an object. Materials can be pure or impure, living or non-living matter. Materials can be classified on the basis of their physical and chemical properties, or on their geological origin or biological function. Materials science is the study of materials, their properties and their applications. Raw materials can be processed in different ways to influence their properties, by purification, shaping or the introduction of other materials.