Related papers: Roadmap on Electronic Structure Codes in the Exasc…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
The Exascale Computing Project (ECP) is invested in co-design to assure that key applications are ready for exascale computing. Within ECP, the Co-design Center for Particle Applications (CoPA) is addressing challenges faced by…
Many problems in physics, material sciences, chemistry and biology can be abstractly formulated as a system that navigates over a complex energy landscape of high or infinite dimensions. Well-known examples include phase transitions of…
High performance computing (HPC) has driven collaborative science discovery for decades. Exascale computing platforms, currently in the design stage, will be deployed around 2022. The next generation of supercomputers is expected to utilize…
The extraordinary chemical diversity of MAX phases raises the question of how many and which novel ones are yet to be discovered. The conventional schemes rely either on executions of well designed experiments or elaborately crafted…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
To move towards the utility era of quantum computing, many corporations have posed distributed quantum computing (DQC) as a framework for scaling the current generation of devices for practical applications. One of these applications is…
The simulation code has been developed to investigate possible electron multi- pacting in the 3D RF cavities using preliminary calculated field components. The code provides different options of numerical study of the electron multi-…
Simulating complex molecules and materials is an anticipated application of quantum devices. With strong quantum advantage demonstrated in artificial tasks, we examine how such advantage translates into modeling physical problems of…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
In this paper, I discuss the challenges in porting hydrodynamic codes to futuristic exascale HPC systems. In particular, we describe the computational complexities of finite difference method, pseudo-spectral method, and Fast Fourier…
Exascale computers will offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. These software combinations and…
The continuously increasing amount of digital data generated by today's society asks for better storage solutions. This survey looks at a new generation of coding techniques designed specifically for the needs of distributed networked…
The rapid growth of demanding applications in domains applying multimedia processing and machine learning has marked a new era for edge and cloud computing. These applications involve massive data and compute-intensive tasks, and thus,…
The recent development in analog computation is reviewed in this paper. Analog computation was used in many applications where power and energy efficiency is of paramount importance. It is shown that by using innovative architecture and…
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
Quantum Computing is a new paradigm that enables several advances which are impossible using classical technology. With the rise of quantum computers, the software is also invited to change so that it can better fit this new computation…
Decision support systems like computer-aided energy system analysis (ESA) are considered one of the main pillars for developing sustainable and reliable energy transformation strategies. Although today's diverse tools can already support…
We report studies of the electronic structure and elementary excitations of doped and undoped cuprate chains, ladders and planes. Using high energy spectroscopies such as x-ray absorption, core level photoemission and angle resolved…