The difference between scientific computing and computer science isn’t stark. Important people in all scientific disciplines have to use computers nowadays. But, unlike scientists in other fields, computer scientists are also interested in the theoretical aspects of their work. This has affected the terminology; for example, we say a computation is right or wrong, not accurate or inaccurate. I’ll consistently distinguish between practical and theoretical computational science , even though I’ll often discuss some aspects of both.

scientific computing is an old and fast-growing field; computer science is a recent and fast-changing one. scientific computing encompasses a very large number of specialties in mathematics computation, physical sciences computation, life sciences computation, etc. computer science studies how to build computers (including operating systems) and how to write programs for them.

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what is the difference between computing science and computer science

Computational science, also known as scientific computing or scientific computation (SC), is a rapidly growing field that uses advanced computing capabilities to understand and solve complex problems. It is an area of science which spans many disciplines, but at its core, it involves the development of models and simulations to understand natural systems.

• Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve science (e.g., biological, physical, and social), engineering, and humanities problems
• Computer hardware that develops and optimizes the advanced system hardware, firmware, networking, and data management components needed to solve computationally demanding problems
• The computing infrastructure that supports both the science and engineering problem solving and the developmental computer and information science.

is computational science hard

In practical use, it is typically the application of computer simulation and other forms of computation from numerical analysis and theoretical computer science to solve problems in various scientific disciplines. The field is different from theory and laboratory experiment which are the traditional forms of science and engineering. The scientific computing approach is to gain understanding, mainly through the analysis of mathematical models implemented on computers. Scientists and engineers develop computer programs, application software, that model systems being studied and run these programs with various sets of input parameters. The essence of computational science is the application of numerical algorithms and/or computational mathematics. In some cases, these models require massive amounts of calculations (usually floating-point) and are often executed on supercomputers or distributed computing platforms.

The term computational scientist is used to describe someone skilled in scientific computing. This person is usually a scientist, an engineer or an applied mathematician who applies high-performance computing in different ways to advance the state-of-the-art in their respective applied disciplines in physics, chemistry or engineering.

Computational science is now commonly considered a third mode of science, complementing and adding to experimentation/observation and theory (see image on the right). Here, we define a system as a potential source of data, an experiment as a process of extracting data from a system by exerting it through its inputs and a model (M) for a system (S) and an experiment (E) as anything to which E can be applied in order to answer questions about S. A computational scientist should be capable of:

• recognizing complex problems
• adequately conceptualising the system containing these problems
• designing a framework of algorithms suitable for studying this system: the simulation
• choosing a suitable computing infrastructure (parallel computing/grid computing/supercomputers)
• hereby, maximising the computational power of the simulation
• assessing to what level the output of the simulation resembles the systems: the model is validated
• adjusting the conceptualisation of the system accordingly
• repeating cycle until a suitable level of validation is obtained: the computational scientists trusts that the simulation generates adequately realistic results for the system, under the studied conditions

In fact, substantial effort in computational sciences has been devoted to the development of algorithms, the efficient implementation in programming languages, and validation of computational results. A collection of problems and solutions in computational science can be found in Steeb, Hardy, Hardy and Stoop (2004).

Philosophers of science addressed the question to what degree computational science qualifies as science, among them Humphreys and Gelfert. They address the general question of epistemology: how do we gain insight from such computational science approaches. Tolk uses these insights to show the epistemological constraints of computer-based simulation research. As computational science uses mathematical models representing the underlying theory in executable form, in essence, they apply modeling (theory building) and simulation (implementation and execution). While simulation and computational science are our most sophisticated way to express our knowledge and understanding, they also come with all constraints and limits already known for computational solutions.

scientific computing applications

Predictive computational science

Predictive computational science is a scientific discipline concerned with the formulation, calibration, numerical solution and validation of mathematical models designed to predict specific aspects of physical events, given initial and boundary conditions and a set of characterizing parameters and associated uncertainties. In typical cases, the predictive statement is formulated in terms of probabilities. For example, given a mechanical component and a periodic loading condition, “the probability is (say) 90% that the number of cycles at failure (Nf) will be in the interval N1<Nf<N2”.

Urban complex systems

In 2015, over half the world’s population live in cities. By the middle of the 21st century, it is estimated that 75% of the world’s population will be urban. This urban growth is focused in the urban populations of developing countries where city dwellers will more than double, increasing from 2.5 billion in 2009 to almost 5.2 billion in 2050. Cities are massive complex systems created by humans, made up of humans and governed by humans. Trying to predict, understand and somehow shape the development of cities in the future requires complex thinking, and requires computational models and simulations to help mitigate challenges and possible disasters. The focus of research in urban complex systems is, through modeling and simulation, to build a greater understanding of city dynamics and help prepare for the coming urbanisation.

Computational finance

In today’s financial markets huge volumes of interdependent assets are traded by a large number of interacting market participants in different locations and time zones. Their behavior is of unprecedented complexity and the characterization and measurement of the risk inherent to these highly diverse set of instruments is typically based on complicated mathematical and computational models. Solving these models exactly in closed form, even at a single instrument level, is typically not possible, and therefore we have to look for efficient numerical algorithms. This has become even more urgent and complex recently, as the credit crisis has clearly demonstrated the role of cascading effects going from single instruments through portfolios of single institutions to even the interconnected trading network. Understanding this requires a multi-scale and holistic approach where interdependent risk factors such as market, credit and liquidity risk are modelled simultaneously and at different interconnected scales.

Computational biology

Exciting new developments in biotechnology are now revolutionizing biology and biomedical research. Examples of these techniques are high-throughput sequencing, high-throughput quantitative PCR, intra-cellular imaging, in-situ hybridization of gene expression, three-dimensional imaging techniques like Light Sheet Fluorescence Microscopy and Optical Projection, (micro)-Computer Tomography. Given the massive amounts of complicated data that is generated by these techniques, their meaningful interpretation, and even their storage, form major challenges calling for new approaches. Going beyond current bioinformatics approaches, computational biology needs to develop new methods to discover meaningful patterns in these large data sets. Model-based reconstruction of gene networks can be used to organize the gene expression data in a systematic way and to guide future data collection. A major challenge here is to understand how gene regulation is controlling fundamental biological processes like biomineralisation and embryogenesis. The sub-processes like gene regulation, organic molecules interacting with the mineral deposition process, cellular processes, physiology and other processes at the tissue and environmental levels are linked. Rather than being directed by a central control mechanism, biomineralisation and embryogenesis can be viewed as an emergent behavior resulting from a complex system in which several sub-processes on very different temporal and spatial scales (ranging from nanometer and nanoseconds to meters and years) are connected into a multi-scale system. One of the few available options to understand such systems is by developing a multi-scale model of the system.