Our research group specializes in Inverse Materials Design, using extensive expertise in solid-state physics alongside proficient first-principles calculations. For over a decade, we have developed methodology to identify which configurations warrant synthesis for desired properties or functionalities, significantly reducing the reliance on trial-and-error approaches. By deeply understanding solid-state physics and employing first-principles calculations, we gain an intricate comprehension of materials' properties at the atomic scale. We then relate these properties to basic elemental quantities, establishing foundational principles of inverse design. These principles serve to steer experimental research and deepen our grasp of the underlying physics of materials.
Our vision: Our mission is to delve into the intricate world of solid-state materials, to understand their underlying mechanisms, and to master the design of these complex structures. At the heart of our research is the use of Density Functional Theory (DFT), which plays a crucial role in revealing the true nature of real-world materials and guiding us in how they should be accurately described. Our work is multifaceted: it is not solely about utilizing DFT as a method but also about constructing the appropriate models that reflect the processes of interest. We recognize that sometimes the standard tools are not enough, which is why we are actively engaged in method development. This ensures that our models can capture the specifics of the process we aim to describe, no matter how unique or challenging they may be. Python is our language of choice for its versatility and power in computational research. It enables us to perform complex analyses, manage large datasets, and develop new tools integral to our research. We believe in the power of collaboration and the open science movement. To that end, we are committed to sharing our data and codes with the broader scientific community when beneficial, fostering a collaborative environment where knowledge is accessible to all. Our goal is to push the boundaries of material science, uncover new insights, and contribute to advancing technology through a deeper understanding of solid-state materials.
