Frameworks: An Interoperable Software Ecosystem for Many-Body Electronic Structure Calculations

The development of advanced materials is a key driver of progress in areas of national strategic importance, such as energy generation, storage, and distribution, wireless communications, and quantum technologies. For example the operation of solar panels, solid-state batteries, touch screens, flat-panel displays, and quantum computer prototypes critically relies on the properties and functionalities of advanced materials down to the scale of individual atoms.

Further improving the performance of these materials, as well as designing brand new materials with novel functionalities, requires a detailed understanding of how macroscopic properties, such as the ability to carry electricity, to absorb and emit light, and to store chemical energy, emerge from the elemental composition and the atomic structure of each compound. In this context, simulating materials behavior by solving the fundamental equations of quantum mechanics on supercomputers has become an indispensable complement to experimental research.

Today there exists an abundance of high-performance computing software to investigate and predict the properties of materials in their lowest energy state, or ground state. These tools are primarily based on density functional theory, an incredibly successful conceptual paradigm that allows us to find approximate yet accurate solutions of the Schrödinger equation of quantum mechanics for entire materials.

While these methods are essential for predicting structural and energetic properties such as thermodynamic phase diagrams, they are not suitable to describe more advanced functional properties such as light-matter interactions, charge transport under electric and magnetic fields, and macroscopic quantum phenomena such as superconductivity. The current project fills this gap by developing a comprehensive software ecosystem to compute and predict functional properties of materials beyond what is currently possible with density functional theory.

The cyberinfrastructure supported by this grant will enable the rational design of advanced functional materials at the atomic scale, and will underpin the development of next-generation materials for energy, computing, and quantum technologies. The research program will be tightly integrated with educational activities to promote scientific research in diverse communities. To this end, webinars, schools and hackathons for users and developers will be organized annually.

The aim of this project is to create an interoperable software ecosystem to model and design materials at the atomic scale using many-body field-theoretic approaches. Many-body electronic structure methods define a gold standard for accuracy, reliability, and predictive power, but the widespread adoption of these methods in academia and in industry is hindered by the complexity of the underlying theories and algorithms, as well as the lack of broad interoperability and shared data standards.

The project expands and combines the complementary strengths of three software packages, EPW, BerkeleyGW, and SternheimerGW, into a user-centric, containerized simulation laboratory with shared data formats and built-in compatibility layers for major density-functional theory codes. This cyberinfrastructure advances understanding of the interplay between electronic and lattice degrees of freedom in advanced materials, and expands the range of properties that can be calculated with predictive accuracy, including: finite-temperature quasiparticle band structures; light absorption and emission spectra; excitons, polarons, and their couplings; superconductivity; carrier transport; and driven quantum systems.

Furthermore, this cyberinfrastructure will accelerate future software development by distributing curated, reusable, and interoperable open-source code, and by providing a platform to develop and test new algorithms and software for many-body electronic structure methods. Central to the proposed effort is the training of a diverse, inclusive, and globally competitive STEM workforce cutting across data-driven materials research and cyberinfrastructure development.

This award by the Office of Advanced Cyberinfrastructure is jointly supported by the Division of Materials Research within the NSF Directorate for Mathematical and Physical Sciences.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.