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Studying the extent to which realism is compatible with quantum mechanics teaches us something about the quantum mechanical universe, regardless of the validity of such realistic assumptions. It has also recently been appreciated that these…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
Computational elements in thermodynamics have become increasingly important in contemporary chemical-engineering research and practice. However, traditional thermodynamics instruction provides little exposure to computational…
Quantitative aspects of computation are related to the use of both physical and mathematical quantities, including time, performance metrics, probability, and measures for reliability and security. They are essential in characterizing the…
The histological assessment of human tissue has emerged as the key challenge for detection and treatment of cancer. A plethora of different data sources ranging from tissue microarray data to gene expression, proteomics or metabolomics data…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
The representation of workflows and processes is essential in materials science engineering, where experimental and computational reproducibility depend on structured and semantically coherent process models. Although numerous ontologies…
While the uptake of data-driven approaches for materials science and chemistry is at an exciting, early stage, to realise the true potential of machine learning models for successful scientific discovery, they must have qualities beyond…
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able to treat ever larger molecules or…
Models are fundamentally crucial to many scientific fields, including software engineering, systems engineering, enterprise modeling, and business modeling. This paper focuses on diagrammatic conceptual modeling, as opposed to mathematical…
Modeling processes are the activities of capturing and representing processes and control of their dynamic behavior. Desired features of the model include capture of relevant aspects of a real phenomenon, understandability, and completeness…
The introduction of computational models in cardiovascular sciences has been progressively bringing new and unique tools for the investigation of the physiopathology. Together with the dramatic improvement of imaging and measuring devices…
Natural language processing models have emerged that can generate usable software and automate a number of programming tasks with high fidelity. These tools have yet to have an impact on the chemistry community. Yet, our initial testing…
The advent of hybrid computing platforms consisting of quantum processing units integrated with conventional high-performance computing brings new opportunities for algorithm design. By strategically offloading select portions of the…
Both experimental and computational biology is becoming increasingly automated. Laboratory experiments are now performed automatically on high-throughput machinery, while computational models are synthesized or inferred automatically from…
Chemical models have been developed over the years by astrophysicists to study the pro- cesses at play in the various environments of the interstellar medium (ISM) that define the chemical composition of the gas and the dust. These…
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related…
Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence…