Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Parallel computingParallel computing is a type of computation in which many calculations or processes are carried out simultaneously. Large problems can often be divided into smaller ones, which can then be solved at the same time. There are several different forms of parallel computing: bit-level, instruction-level, data, and task parallelism. Parallelism has long been employed in high-performance computing, but has gained broader interest due to the physical constraints preventing frequency scaling.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
SimulationA simulation is the imitation of the operation of a real-world process or system over time. Simulations require the use of models; the model represents the key characteristics or behaviors of the selected system or process, whereas the simulation represents the evolution of the model over time. Often, computers are used to execute the simulation. Simulation is used in many contexts, such as simulation of technology for performance tuning or optimizing, safety engineering, testing, training, education, and video games.
Massively parallelMassively parallel is the term for using a large number of computer processors (or separate computers) to simultaneously perform a set of coordinated computations in parallel. GPUs are massively parallel architecture with tens of thousands of threads. One approach is grid computing, where the processing power of many computers in distributed, diverse administrative domains is opportunistically used whenever a computer is available. An example is BOINC, a volunteer-based, opportunistic grid system, whereby the grid provides power only on a best effort basis.
Web-based simulationWeb-based simulation (WBS) is the invocation of computer simulation services over the World Wide Web, specifically through a web browser. Increasingly, the web is being looked upon as an environment for providing modeling and simulation applications, and as such, is an emerging area of investigation within the simulation community. Web-based simulation is used in several contexts: In e-learning, various principles can quickly be illustrated to students by means of interactive computer animations, for example during lecture demonstrations and computer exercises.
Training simulationIn business, training simulation is a virtual medium through which various types of skills can be acquired. Training simulations can be used in a variety of genres; however they are most commonly used in corporate situations to improve business awareness and management skills. They are also common in academic environments as an integrated part of a business or management course. The word simulation implies an imitation of a real-life process, usually via a computer or other technological device, in order to provide a lifelike experience.
Embarrassingly parallelIn parallel computing, an embarrassingly parallel workload or problem (also called embarrassingly parallelizable, perfectly parallel, delightfully parallel or pleasingly parallel) is one where little or no effort is needed to separate the problem into a number of parallel tasks. This is often the case where there is little or no dependency or need for communication between those parallel tasks, or for results between them. Thus, these are different from distributed computing problems that need communication between tasks, especially communication of intermediate results.
Parallel algorithmIn computer science, a parallel algorithm, as opposed to a traditional serial algorithm, is an algorithm which can do multiple operations in a given time. It has been a tradition of computer science to describe serial algorithms in abstract machine models, often the one known as random-access machine. Similarly, many computer science researchers have used a so-called parallel random-access machine (PRAM) as a parallel abstract machine (shared-memory).
Map (parallel pattern)Map is an idiom in parallel computing where a simple operation is applied to all elements of a sequence, potentially in parallel. It is used to solve embarrassingly parallel problems: those problems that can be decomposed into independent subtasks, requiring no communication/synchronization between the subtasks except a join or barrier at the end. When applying the map pattern, one formulates an elemental function that captures the operation to be performed on a data item that represents a part of the problem, then applies this elemental function in one or more threads of execution, hyperthreads, SIMD lanes or on multiple computers.
