Computational science

Computational science, also known as scientific computing, technical computing or scientific

computation (SC), is a division of science that uses advanced computing capabilities to understand and
solve complex physical problems. This includes

Algorithms (numerical and non-numerical): mathematical models, computational models,

and computer simulations developed to solve sciences (e.g, physical, biological, 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

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 experiments, which are the traditional forms of science and
engineering. The scientific computing approach is to gain understanding through the analysis of
mathematical models implemented on computers. Scientists and engineers develop computer programs and
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[1] and
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 computational scientist

The term computational scientist is used to describe someone skilled
in scientific computing. Such a 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 Ways to study a system
of science, complementing and adding to
[2]
experimentation/observation and theory (see image). Here, one
defines a system as a potential source of data,[3] an experiment as a process of extracting data from a system
by exerting it through its inputs[4] 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.[5] A computational scientist should be capable
of:

recognizing complex problems

adequately conceptualizing 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, maximizing the computational power of the simulation
assessing to what level the output of the simulation resembles the systems: the model is
validated
adjusting the conceptualization of the system accordingly
repeat the cycle until a suitable level of validation is obtained: the computational scientist
trusts that the simulation generates adequately realistic results for the system under the
studied conditions

Substantial effort in computational sciences has been devoted to developing algorithms, efficient
implementation in programming languages, and validating computational results. A collection of problems
and solutions in computational science can be found in Steeb, Hardy, Hardy, and Stoop (2004).[6]

Philosophers of science addressed the question to what degree computational science qualifies as science,
among them Humphreys[7] and Gelfert.[8] They address the general question of epistemology: how does
gain insight from such computational science approaches? Tolk[9] 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.

Applications of computational science

Problem domains for computational science/scientific computing include:

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.[10] 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".[11]

Urban complex systems

In 2018, over half the world's population lives in cities.[12] By 2050, the United Nations estimates, 68% of
the world's population will be urban.[12] 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 massively 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 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 urbanization.

Computational finance
In 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 this 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 modeled
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 biomineralization 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, biomineralization 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.

Complex systems theory

Using information theory, non-equilibrium dynamics, and explicit simulations, computational systems
theory tries to uncover the true nature of complex adaptive systems.

Computational science in engineering

Computational science and engineering (CSE) is a relatively new discipline that deals with the development
and application of computational models and simulations, often coupled with high-performance computing,
to solve complex physical problems arising in engineering analysis and design (computational engineering)
as well as natural phenomena (computational science). CSE has been described as the "third mode of
discovery" (next to theory and experimentation).[13] In many fields, computer simulation is integral and
therefore essential to business and research. Computer simulation provides the capability to enter fields that
are either inaccessible to traditional experimentation or where carrying out traditional empirical inquiries is
prohibitively expensive. CSE should neither be confused with pure computer science, nor with computer
engineering, although a wide domain in the former is used in CSE (e.g., certain algorithms, data structures,
parallel programming, high-performance computing), and some problems in the latter can be modeled and
solved with CSE methods (as an application area).

Methods and algorithms

Algorithms and mathematical methods used in computational science are varied. Commonly applied
methods include:

Computer algebra,[14][15][16][17] including Discrete Fourier transform

symbolic computation in fields such as Monte Carlo methods[26][27]
statistics, equation solving, algebra,
calculus, geometry, linear algebra, tensor Numerical linear algebra,[28][29][30]
analysis (multilinear algebra), optimization including decompositions and eigenvalue
algorithms
Numerical analysis,[18][19][20][21] including
Computing derivatives by finite differences Linear programming[31][32]
Application of Taylor series as Branch and cut
convergent and asymptotic series Branch and bound
Computing derivatives by Automatic Molecular dynamics, Car–Parrinello
differentiation (AD) molecular dynamics
Finite element method for solving Space mapping
PDEs[22][23] Time stepping methods for dynamical
High order difference approximations systems
via Taylor series and Richardson
extrapolation
Methods of integration[24] on a uniform
mesh: rectangle rule (also called
midpoint rule), trapezoid rule,
Simpson's rule
Runge–Kutta methods for solving
ordinary differential equations
Newton's method[25]

Historically and today, Fortran remains popular for most applications of scientific computing.[33][34] Other
programming languages and computer algebra systems commonly used for the more mathematical aspects
of scientific computing applications include GNU Octave, Haskell,[33] Julia,[33] Maple,[34]
Mathematica,[35][36][37][38][39] MATLAB,[40][41][42] Python (with third-party SciPy library[43][44][45]),
Perl (with third-party PDL library), R,[46] Scilab,[47][48] and TK Solver. The more computationally
intensive aspects of scientific computing will often use some variation of C or Fortran and optimized
algebra libraries such as BLAS or LAPACK. In addition, parallel computing is heavily used in scientific
computing to find solutions of large problems in a reasonable amount of time. In this framework, the
problem is either divided over many cores on a single CPU node (such as with OpenMP), divided over
many CPU nodes networked together (such as with MPI), or is run on one or more GPUs (typically using
either CUDA or OpenCL).

Computational science application programs often model real-world changing conditions, such as weather,
airflow around a plane, automobile body distortions in a crash, the motion of stars in a galaxy, an explosive
device, etc. Such programs might create a 'logical mesh' in computer memory where each item corresponds
to an area in space and contains information about that space relevant to the model. For example, in
weather models, each item might be a square kilometer; with land elevation, current wind direction,
humidity, temperature, pressure, etc. The program would calculate the likely next state based on the current
state, in simulated time steps, solving differential equations that describe how the system operates, and then
repeat the process to calculate the next state.

Conferences and journals

In 2001, the International Conference on Computational Science (ICCS) was first organized. Since then, it
has been organized yearly. ICCS is an A-rank conference in the CORE ranking.[49]

The Journal of Computational Science published its first issue in May 2010.[50][51][52] The Journal of
Open Research Software was launched in 2012.[53] The ReScience C initiative, which is dedicated to
replicating computational results, was started on GitHub in 2015.[54]

Education
At some institutions, a specialization in scientific computation can be earned as a "minor" within another
program (which may be at varying levels). However, there are increasingly many bachelor's, master's, and
doctoral programs in computational science. The joint degree program master program computational
science at the University of Amsterdam and the Vrije Universiteit in computational science was first offered
in 2004. In this program, students:

learn to build computational models from real-life observations;

develop skills in turning these models into computational structures and in performing large-
scale simulations;
learn theories that will give a firm basis for the analysis of complex systems;
learn to analyze the results of simulations in a virtual laboratory using advanced numerical
algorithms.

ETH Zurich offers a bachelor's and master's degree in Computational Science and Engineering. The degree
equips students with the ability to understand scientific problem and apply numerical methods to solve such
problems. The directions of specializations include Physics, Chemistry, Biology and other Scientific and
Engineering disciplines.

George Mason University was one of the early pioneers first offering a multidisciplinary doctorate Ph.D.
program in Computational Sciences and Informatics in 1992 that focused on a number of specialty areas,
including bioinformatics, computational chemistry, earth systems, and global changes, computational
mathematics, computational physics, space sciences, and computational statistics.

The School of Computational and Integrative Sciences, Jawaharlal Nehru University (erstwhile School of
Information Technology[55]) also offers a vibrant master's science program for computational science with
two specialties: Computational Biology and Complex Systems.[56]

Subfields
Bioinformatics Computational astrophysics
Car–Parrinello molecular dynamics Computational biology
Cheminformatics Computational chemistry
Chemometrics Computational materials science
Computational archaeology Computational economics
 Computational electromagnetics Computational statistics
Computational engineering Computational sustainability
Computational finance Computer algebra
Computational fluid dynamics Computer simulation
Computational forensics Financial modeling
Computational geophysics Geographic information science
Computational history Geographic information system (GIS)
Computational informatics High-performance computing
Computational intelligence Machine learning
Computational law Network analysis
Computational linguistics Neuroinformatics
Computational mathematics Numerical linear algebra
Computational mechanics Numerical weather prediction
Computational neuroscience Pattern recognition
Computational particle physics Scientific visualization
Computational physics Simulation
Computational sociology

See also
Science portal
Mathematics
portal

Computational science and engineering

Modeling and simulation
Comparison of computer algebra systems
Differentiable programming
List of molecular modeling software
List of numerical analysis software
List of statistical packages
Timeline of scientific computing
Simulated reality
Extensions for Scientific Computation (XSC)

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Engineers, Chapman and Hall (2010)
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Journal Computational Science and Discovery (http://iopscience.iop.org/1749-4699/),
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External links
Journal of Computational Science (https://www.journals.elsevier.com/journal-of-computation
al-science)
The Journal of Open Research Software (http://openresearchsoftware.metajnl.com/)
The National Center for Computational Science (http://www.nccs.gov) at Oak Ridge National
Laboratory

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