Related papers: ABACUS: An Electronic Structure Analysis Package f…
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely,…
Escalating artificial intelligence (AI) demands expose a critical "compute crisis" characterized by unsustainable energy consumption, prohibitive training costs, and the approaching limits of conventional CMOS scaling. Physics-based…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
In recent years, as more enterprises have moved their infrastructure to the cloud, significant challenges have emerged in achieving holistic cloud spend visibility and cost optimization. FinOps practices provide a way for enterprises to…
ARCHYTAS aims to design and evaluate non-conventional hardware accelerators, in particular, optoelectronic, volatile and non-volatile processing-in-memory, and neuromorphic, to tackle the power, efficiency, and scalability bottlenecks of AI…
The underlying framework for controlling autonomous robots and complex automation applications are Operating Systems (OS) capable of scheduling perception-and-control tasks, as well as providing real-time data communication to other robotic…
Adiabatic quantum computing (AQC) started as an approach to solving optimization problems, and has evolved into an important universal alternative to the standard circuit model of quantum computing, with deep connections to both classical…
The reconstruction of charged particle trajectories is one of the most complex and CPU consuming parts of event processing in high energy experiments. At future hadron colliders such as the High-Luminosity Large Hadron Collider (HL-LHC) or…
ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and…
We present our implementation autoCAS for fully automated multi-configurational calculations, which we also make available free of charge on our webpages. The graphical user interface of autoCAS connects a general electronic structure…
When designing modern embedded computing systems, most software programmers choose to use multicore processors, possibly in combination with general-purpose graphics processing units (GPGPUs) and/or hardware accelerators. They also often…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
Data-Centric Concurrency Control (DCCC) shifts the reasoning about concurrency restrictions from control structures to data declaration. It is a high-level declarative approach that abstracts away from the actual concurrency control…
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…
Direct air capture (DAC) of carbon dioxide is a promising method for mitigating climate change. Solid sorbents, such as metal-organic frameworks, are currently being tested for DAC application. However, their potential for deployment at…
Structural analyses are an integral part of computational research on nucleation and supercooled water, whose accuracy and efficiency can impact the validity and feasibility of such studies. The underlying molecular mechanisms of these…
Attribute-Based Access Control (ABAC) provides expressiveness and flexibility, making it a compelling model for enforcing fine-grained access control policies. To facilitate the transition to ABAC, extensive research has been conducted to…
Simulation of the intermediate levels of disorder found in multi-component multi-sublattice systems in various functional materials is a challenging issue, even for state-of-the-art methodologies based on first-principles calculation. Here,…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…