Learners’ Module in Computational Science

INTRODUCTION TO
COMPUTATIONAL SCIENCE 1
INTRODUCTION
In this lesson, you will enter into the world of computational science.
Computational science is the application of computer science and software engineering
principles to solving scientific problems. It involves the use of computing hardware,
networking, algorithms, programming, databases and other domain-specific knowledge
to design simulations of physical phenomena to run on computers. Computational
science crosses disciplines and can even involve the humanities.

You will learn the meaning of computational science. A good understanding of

this will give you an insight of which approach of the development you will push through
later in your career. Finally, you will be able to distinguish the difference between
computational science and computer science.

INTENDED LEARNING OUTCOMES

Upon the completion of this lesson, you should be able to:

1. define computational science;

2. identify the areas in scientific research; and

3. differentiate computer science and computational

science.

LESSON PROPER
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Learners’ Module in Computational Science

What is Computational Science?

Computational Science is a branch of study that deals with using computing systems to
apply mathematical models, with the purpose of describing and solving natural systems
and ultimately finding answers to scientific problems.
Computational science is the application of computational and numerical techniques to
solve large and complex problems. It takes advantage of not only the improvements in
computer hardware, but probably more importantly, the improvements in computer
algorithms and mathematical techniques. It also allows us to do things that were
previously too difficult to do due to the complexity of the mathematics, the large
number of calculations involved, or a combination of the two.
Computational science also allows us to build models that allow us to make predictions
of what might happen in the lab, so that we are perhaps better prepared to make good
observations or to understand better what we are seeing. It also refers to the use of
computers, networks, storage devices, software, and algorithms to solve problems, do
simulations, build things, or create new knowledge.
By definition, computational science is an interdisciplinary approach to the solution of
complex problems that uses concepts and skills from the disciplines of science,
computer science, and mathematics.
According to the Krell Institute:

“In broad terms, computational science involves using computers

to study scientific problems and complements the areas of theory
and experimentation in traditional scientific investigation.
Computational science seeks to gain understanding of science
principally through the use and analysis of mathematical models
on high performance computers.”

Computer technology, particularly in the areas of increased speed of calculations and

more efficient memory storage devices, has improved at a whirlwind pace over the past
20 years. Many of the improvements in computer hardware and in the algorithms
(software) that control computers have presented a new tool for investigating scientific
problems.

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Three Areas in Scientific Research

Scientific research can be categorized in three areas:
 observational science
 experimental science
 theoretical science
We consider computational science to be a fourth method of doing research, an
addition to observational, experimental, and theoretical methods:

Experimental Theoretical
Science Science

Computational
Science

As the graphic shows, science is defined as the study of how nature behaves. The three
supporting sciences are theoretical, experimental, and computational. There is clearly a
"symbiotic" relationship between the three -- theoretical findings "drive" the
experimentalists, experimental data is used to build and validate computational research,
computational research provides the theorists with new directions and ideas.

There are other ways to look at computational science.

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We use a slightly different, less discipline-specific picture of computational science:

application, algorithm, and architecture:

In this view, computational science is a scientific endeavour (application) that is

supported by the concepts and skills of mathematics (algorithms) and computer science
(architecture). Central to any computational science problem is the science itself -- what
scientific event or problem is of interest? What are its boundaries, what components or
factors are part of the system, what assumptions can be made about its behaviour, what
do we know about other systems that has some similarity to the one we are interested in
studying? Once these key decisions have been made, then the search begins for a
suitable algorithm: a mathematical model that can be created to represent the behaviour
described by the parameters of the problem.

Often, we need to use one or several numerical "recipes" to begin the solution of the
mathematical model generated. Many numerical recipes are too complex to calculate by
hand and/or require repetitive calculations -- iterations -- to get close to an answer. At
this point we can use the technologies of computer science to implement our algorithm
or mathematical model on some suitable sized computer using some computational
software tool. Needless to say, this whole process is itself "iterative" -- solutions to
preliminary algorithmic approaches to the problem generate a better algorithm, perhaps
with the need for increasing computational power and/or precision.

The Methodology of Computational Science

Complex systems can be described by a mathematical model. Algorithms are formulated
using these models. A computing environment is used to run these models and

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simulations, to describe and solve the behavior of a physical system.

Basically, the high processing capabilities of computing software and hardware enables
running a lot of what-if statements simultaneously, to arrive at results. The enormous
data processing capabilities also allow for analyzing the amount of data generated by
these simulations or analyses.

The computational scientific approach to a problem has a general series of steps:

 Theory: A scientific theory, or the problem statement, is used as the basis of a

model.

 Model: A mathematical model of the system is devised. Algorithms can be

formulated to perform analyses based on the model. The rules that drive a
simulation are set.

 Analysis/ Simulation: Numerical analysis or simulations can be run based on

algorithms. The procedure is implemented using programs and toolsets with the
required capabilities.

 Assessment: The data from simulation results, as well as experimental results in

certain cases, are used for refining further iterations. The process is repeated until
the model is solved, or a conclusion reached.

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Areas of Computational Science Application

Computational science can be applied to any natural phenomenon, process, or system.
This means it works together with several other branches of science to find answers to
scientific problems.

Computational physics is the intersection of computer science, applied mathematics, and

physics, computational chemistry is computer science, applied mathematics, and
theoretical chemistry, and so on. Here are some of the distinct disciplines formed by the
application of computational science.

 Computational Biology

Computational Biology studies biological systems- including anatomical,

ecological, evolutionary, behavioural, and social systems. Here are some of the
many specific subcategories to computational biology:

 Computational Genomics

Computational methods have been used for gene sequencing, and

computational science is partly responsible for our current understanding
of genomes. Applications of computational genomics include comparative
genomics, analyzing gene expression, studying gene evolution, mining
biosynthetic gene clusters, and so on.

 Computational Biology in Medicine

Computational Biology has several applications in medicine, as it helps

predict the behavior of human systems.

For example, using computational oncology and analyzing patterns in the

growth and progression of tumors can help in better understanding the
disease. It can also be used to analyze the effects of medicines, like
predicting drug responses in cancer cells using computational
methods. Computational immunology, which helps understand the
immune system, can also help in understanding diseases and their effects.

 Computational Biomodelling

Biological systems, including the human body, can be modeled using

computational biology, from the cellular level to modeling an entire
organism. Everything from brain activity to protein structures can be
modeled and used for research.

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With the growth of technology, studying the structure and chemistry of

biomolecules becomes simpler, and there are several advancements in
biomolecular modeling in recent times.

Ecological models can also be created, which gives us insight into the
relationships within ecosystems. Studying and analyzing behavioral
patterns of flora and fauna can help better understand changes to the
environment.

 Computational Chemistry

Computational chemistry means using computers to solve chemical problems- to

study and predict chemical reactions and understand molecular structures and
properties. Computational chemistry works with chemistry and quantum
mechanics. Most of the algorithms in computational chemistry are based on
the Schrodinger equation.

 Methods

There are different methods used in computational chemistry- Ab initio

methods, density functional methods, empirical methods, molecular
mechanics, etc. These different methods find application in different ways.

 Molecular modeling

Computational modeling allows for quicker analysis of x-ray diffraction

data to understand molecular structures. This helps in better
understanding and predicting exact molecular structures. Relationships
between molecular properties and structures can also be drawn using
computational chemistry.

 Molecular Interactions

One of the most important and well-known applications of figuring out

molecular interactions using computational chemistry is in
pharmaceuticals. Computational modeling can be used in the
development of drugs. The effects caused by altering a drug molecule can
be predicted using simulations. This along with biomodelling of disease
progression makes drug design quicker and more efficient.

 Computational Physics

Computational physics deals with the study and analysis of physical problems
through computation and modeling. The applications in physics are vast, and

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computational models are used in almost all branches of physics. These are some
of them.

 Computational Fluid Dynamics

CFD is a branch of fluid mechanics that utilizes computational models to analyze

fluid flow. Although different approaches are used in CFD, the fundamental
methodology remains the same. A CAD model of the system is formed, a mesh is
created and boundary conditions are defined, and then the simulation is solved
through iteration.

 Computational Astrophysics

Large scale astronomical events cannot be accurately studied or predicted using

theoretical methods, and experimental methods are out of the question. A
supernova couldn’t be possibly studied through experimental methods.
Computational physics allows for the understanding of the formation and lives of
stars by solving computational models of supernovae.

Nature Computational Science published an article recently that talked

about new views of black holes made possible from computational imaging.

 Computational Electromagnetics

This is the study of using computational models to find out how

electromagnetism interacts with physical entities in an environment.

 Computational Finance

Computational finance has gained much popularity in recent times and

permeates every aspect of finance. Making the best investments is what so often
what those specializing in computational finance helps do.

 Optimization

Computational science is greatly suited to solve optimization problems, which

requires trial through numerous different iterations. Portfolio optimization, asset
pricing, and risk analysis, for instance, can be done in a fast and efficient way with
computing.

 Algorithmic Trading

Trading is a precise business with variables like time, price, and volume that need
to be accounted for before making decisions. Algorithmic trading is an

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automation of this process, giving the reins over to computational models and
predictive analysis. High-Frequency Trading is also a similar automated trading
system based on algorithms.

 Computational Social Science

Computational social science focuses on solving social problems- including

behavioral patterns of human society, progression of culture, relationships,
economics, etc.

 Computational Sociology

Modelling of social interactions on small and large scales can be done through
computational science. Computational models can effectively create predictive
models of behavior within human society.

Big data, data mining, and social data analysis contribute much to this area
nowadays. Vast amounts of data can be obtained through social media and the
internet, and human behavior can be studied through mining this data,
organizing it, and creating simulations based on the data.

Computational science, with social modeling, has applications in marketing as

well.

 Computational Economics

Different from computational finance, this branch focuses on predictive economic

models. The economic growth and trends of a society can be predicted to some
degree of accuracy with computational analysis.

Difference between Computational Science

and Computer Science
On the surface, “computer science” and “computational science” seem like
interchangeable terms. Both describe cutting-edge scientific fields. Both solve complex
problems by using computer programming. And of course, both are made possible by
the power and versatility of modern computer processors. Computer science does not
define computational science. Instead, it’s a tool that enables computers to be applied to
investigate scientific questions.

 Computer science includes all the things we do on our computers and how we
build systems to do those kinds of things.

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 Computational science is about the application of computers to advance science,

largely the modelling and simulating of the physical world.

For example, think of it this way:

 Computational science could predict the weather using massive computing

resources (supercomputers, large collection of relevant data, etc.)
 Computer science will tell you how to design the algorithms/systems behind it to
do it, their efficiency and their effectiveness (numerical data analysis, neural
networks, machine learning classification methods, etc.)

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SUMMARY

 Computational Science is a branch of study that deals with using computing systems
to apply mathematical models, with the purpose of describing and solving natural
systems and ultimately finding answers to scientific problems.

 Computational science involves using computers to study scientific problems and

complements the areas of theory and experimentation in traditional scientific
investigation. Computational science seeks to gain understanding of science
principally through the use and analysis of mathematical models on high
performance computers.

 Scientific research can be categorized into three three areas namely observational
science, experimental science, and theoretical science. Computational science is
considered as the fourth area in scientific research.

 The computational scientific approach to a problem follows a general series of steps

such as theory identification, modeling, analysis or simulation and assessment.


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SELF-LEARNING ASSESSMENT

Let us see how much you have learned from this lesson.
Answer the following questions.

1. Why does the computational science consider as the fourth area in scientific
research?

2. What is/are the difference/s of computer science and computational science?

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