GIUV2024-599
In this group we develop efficient theoretical methodologies for the design and improvement of neuromorphic systems. From the material analysis, we aim to obtain reliable criteria to procure new proposals for neural applications. The main idea is to use a multiscale approach where each theoretical step is built upon the results obtained in the previous step, along with successive increase of the size of the problem. From a chemical perspective, understanding the mechanisms that govern the neuromorphic memristive behavior in molecular composites is mandatory to design and build robust and energy efficient compounds. In addition, we aim the determine the interfacial molecular effects that can occur between the molecular composite and the metallic electrodes. The type of calculations developed in the group are: - Quantum atomistic calculations: where the electronic properties of the individual atoms conforming the molecular system are explicitly considered in the calculation (menor de 500 atoms). - Molecular dynamics, where the electrons and orbitals are bypassed, and the atoms are simulated using effective forces and strings on non-reactive spheres. In this approximation, the size...In this group we develop efficient theoretical methodologies for the design and improvement of neuromorphic systems. From the material analysis, we aim to obtain reliable criteria to procure new proposals for neural applications. The main idea is to use a multiscale approach where each theoretical step is built upon the results obtained in the previous step, along with successive increase of the size of the problem. From a chemical perspective, understanding the mechanisms that govern the neuromorphic memristive behavior in molecular composites is mandatory to design and build robust and energy efficient compounds. In addition, we aim the determine the interfacial molecular effects that can occur between the molecular composite and the metallic electrodes. The type of calculations developed in the group are: - Quantum atomistic calculations: where the electronic properties of the individual atoms conforming the molecular system are explicitly considered in the calculation (menor de 500 atoms). - Molecular dynamics, where the electrons and orbitals are bypassed, and the atoms are simulated using effective forces and strings on non-reactive spheres. In this approximation, the size of the calculation is increased up to tens of thousands of atoms. - Coarse-Grained approach (CG), where the atoms are grouped into 'pseudo-atoms' where the fine structure is hidden, and the most important point is the macromolecular accommodation to the application of external stimuli or to the presence of other ensembles. This approach allows us to both increase the number of active participants in the memristive behavior and introduce the timescale with low-cost calculations (up to 106 atoms). - Effective Semiempirical methods us to predict the macroscopic memristive behavior by using the parameterized molecular features of the material obtained in all the previous levels.
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- Ajustar los diferentes niveles de cálculo para cada propiedad concreta definiendo la relación y el flujo de parámetros. (Configuración multiescala).
- Ofrecer información atomística detallada sobre la estructura electrónica y química de los elementos moleculares que forman el material memristivo.
- Comprender y parametrizar energéticamente las oligoestructuras poliméricas para construir campos de fuerza capaces de transferirse a un nivel de grano grueso.
- Evaluar teóricamente la descripción a mesoescala de los materiales memristivos basados en compuestos de polímeros y sales.
- Implementar diferentes metodologías semiempíricas en un modelo eficaz para predecir y diseñar la memristividad molecular.
- Comprender con precisión la física subyacente de los estados interfaciales orgánicos/inorgánicos y proponer formas innovadoras y pragmáticas de diseñarlos desde una perspectiva teórica.
- Theoretical Research on Molecular Chemistry.Development of quantum chemical models to simulate, understand and manipulate the physical properties of materials based on their molecular structure.
| Name | Nature of participation | Entity | Description |
|---|---|---|---|
| SALVADOR JOSE CARDONA SERRA | Director | Universitat de València |
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