International Conference on Electronic Structure and Density Functional Theory (ICESDFT - 26)

This track will explore recent developments in density functional theory (DFT) methodologies, focusing on novel hybrid functionals and their applications. Participants are encouraged to present innovative approaches that enhance the accuracy and efficiency of DFT calculations.

This session will delve into the electronic structure of complex materials, including transition metal oxides and topological insulators. Discussions will center on the interplay between electronic properties and structural characteristics, utilizing advanced computational techniques.

This track focuses on the application of quantum mechanics to solve problems in theoretical chemistry, emphasizing wavefunction analysis and molecular orbital theory. Contributions should highlight the integration of quantum mechanical principles with computational methods.

This session will investigate the relationship between charge density distributions and chemical bonding in various molecular systems. Presenters are invited to share insights on how charge density analysis can elucidate bonding characteristics and reactivity.

This track will cover the application of computational methods to interpret and predict spectroscopic properties of molecules. Emphasis will be placed on the synergy between theoretical predictions and experimental results in spectroscopy.

This session will focus on ab initio computational methods and their applications in predicting molecular properties and behaviors. Researchers are encouraged to present case studies that demonstrate the effectiveness of ab initio approaches in various chemical contexts.

This track will explore the theoretical underpinnings of band structure calculations and their implications for electronic transitions in solids. Contributions should address the role of band structure in determining material properties and phenomena.

This session will examine the construction and analysis of potential energy surfaces (PES) in relation to reaction dynamics. Presenters are invited to discuss methodologies for mapping PES and their applications in understanding chemical reactions.

This track will focus on the optimization of basis sets in computational chemistry, highlighting strategies to improve computational accuracy. Participants are encouraged to present novel techniques and their impact on the reliability of computational results.

This session will delve into theoretical approaches for calculating molecular energy levels and their significance in chemical reactivity. Contributions should emphasize the interplay between theory and experimental validation of energy level predictions.

This track will focus on the development and application of exchange-correlation functionals within density functional theory. Researchers are invited to present advancements that enhance the performance of these functionals in various chemical systems.