PSU     The Graduate Minor Program in
Computational Science
Prof. Lyle N. Long, Director
Grad Minor



Computational science refers to the use of computers, networks, storage devices, software, and algorithms to solve problems, do simulations, build things, or create new knowledge. The figure below shows how Computational Science can be viewed as the intersection of:
  • Computing and networking hardware
  • Algorithms, Numerical Analysis, and Mathematics
  • Software, Programming, and Databases
  • Discipline specific knowledge

It is an incredibly broad discipline. The Institute of Electrical and Electronics Engineers (IEEE) states (paraphrased here):

The term Computational Science presents a broader view, implying science (and engineering) that is "computational" as opposed to "experimental" or "theoretical" in nature. Computer Science, of course, deals with the science and engineering of computers.
Some areas of computational science require large computers to perform trillions of floating point operations (computational fluid dynamics, computational chemistry, computational meteorology, computational physics, etc.). Other areas of computational science build and utilize large databases and require terabytes of storage (bioinformatics, business, knowledge management, geographical information systems, etc.). And some areas will require networks of computers to accomplish their goals (web technologies, grid computing, collaborative software, systems of systems, online communities, etc.). Graphics and visualization are also important areas. The most exciting computational science problems might involve all of these: computing, data storage, and networking (e.g. artificial intelligence, computational steering, mobile robots, virtual reality, etc.). Software development and programming are also crucial parts of computational science (e.g. Java, C++, MPI, CORBA, OpenGL, mySQL, PHP, Perl, Linux, etc.).


The Krell Institite states (in

"Computational science is a relatively new discipline, and there is currently no consensus on a precise definition of what computational science actually is. 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."

"Computational science has emerged as a powerful and indispensable method of analyzing a variety of problems in research, product and process development, and manufacturing. Computational simulation is being accepted as a third methodology in scientific research, complementing the traditional approaches of theory and experiment. Computer simulations provide both qualitative and quantitative insights into many phenomena that are too complex to be dealt with by analytical methods or too expensive or dangerous to study by experiments. Many experiments and investigations that have traditionally been performed in a laboratory, a wind tunnel, or the field are being augmented or replaced by computer simulations. Some studies, such as nuclear repository integrity and global climate change, involve time scales that preclude the use of realistic physical experiments. The availability of high performance computers, graphic workstations, and high speed networks, coupled with major advances in algorithms and software, has brought about a revolution in the way scientific and engineering investigations are carried out."

"Computational science should not be confused with computer science. Computational science focuses on a scientific or engineering problem and draws from computer science and mathematics to gain an improved understanding of the problem. Computer science focuses on the computer itself. Even though the areas are quite distinct, many of the topics typically considered to be in the domain of computer science are of much value in computational science. "

"Traditional or established areas of computational science include:
Computational fluid dynamics

Atmospheric science Seismology
Structural analysis
Reservoir modeling
Global ocean/climate modeling
Environmental studies; and,
Nuclear engineering

Some nontraditional and emerging areas of computational science include:
Materials research
Medical imaging; and,
Animal science.

The list continues to grow. More recently, computational science has begun to make inroads into other areas, such as music and the visual arts."

What is a Computational Scientist?

The term computational scientist is commonly used to describe scientists, engineers, and mathematicians who apply high performance computer technologies in creative and essential ways to advance the state of knowledge in their respective fields. A computational scientist must have expertise in an applied discipline and must also be familiar with leading-edge computer architectures and the data structures issues associated with those architectures. A computational scientist must also have a good understanding of both the analysis and implementation of numerical algorithms and the ways that algorithms map to data structures and computer architectures, and additionally, must be comfortable with networking technologies that permit access to remote computers, massive databases, and visualization facilities. Recently, scientific visualization has become an essential tool of the computational scientist for the preprocessing of data sets and the interrogation of massive amounts of computational results. In summary, a computational scientist, using networking and visualization tools, works in the intersection of 1) an applied science or engineering discipline; 2) computer science; and 3) mathematics. This multi-disciplinary activity has given rise to a new way of conducting research.

The Society of Industrial and Applied Mathematics ( SIAM ) states:

"Computation is now regarded as an equal and indispensable partner, along with theory and experiment, in the advance of scientific knowledge and engineering practice. Numerical simulation enables the study of complex systems and natural phenomena that would be too expensive or dangerous, or even impossible, to study by direct experimentation. The quest for ever higher levels of detail and realism in such simulations requires enormous computational capacity, and has provided the impetus for dramatic breakthroughs in computer algorithms and architectures. Due to these advances, computational scientists and engineers can now solve large-scale problems that were once thought intractable."

"Computational science and engineering (CSE) is a rapidly growing multidisciplinary area with connections to the sciences, engineering, mathematics and computer science. CSE focuses on the development of problem-solving methodologies and robust tools for the solution of scientific and engineering problems. We believe that CSE will play an important if not dominating role for the future of the scientific discovery process and engineering design."

The Cornell theory Center defines Computational Science to be:

"A field that concentrates on the effective use of computer software, hardware and mathematics to solve real problems. It is a term used when it is desirable to distinguish the more pragmatic aspects of computing from (1) computer science, which often deals with the more theoretical aspects of computing; and from (2) computing engineering, which deals primarily with the design and construction of computers themselves. Computational science is often thought of as the third leg of science along with experimental and theoretical science."

Some important documents are available here:

Maintained by: Prof. Lyle N. Long , The Pennsylvania State University
Last modified: Thursday, 22-Oct-2015 19:36:00 EDT