Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Hybrid vehicleA hybrid vehicle is one that uses two or more distinct types of power, such as submarines that use diesel when surfaced and batteries when submerged. Other means to store energy include pressurized fluid in hydraulic hybrids. Hybrid powertrains are designed to switch from one power source to another to maximize both fuel efficiency and energy efficiency. In hybrid electric vehicles, for instance, the electric motor is more efficient at producing torque, or turning power, while the combustion engine is better for maintaining high speed.
Vector processorIn computing, a vector processor or array processor is a central processing unit (CPU) that implements an instruction set where its instructions are designed to operate efficiently and effectively on large one-dimensional arrays of data called vectors. This is in contrast to scalar processors, whose instructions operate on single data items only, and in contrast to some of those same scalar processors having additional single instruction, multiple data (SIMD) or SWAR Arithmetic Units.
Multiple instruction, multiple dataIn computing, multiple instruction, multiple data (MIMD) is a technique employed to achieve parallelism. Machines using MIMD have a number of processors that function asynchronously and independently. At any time, different processors may be executing different instructions on different pieces of data. MIMD architectures may be used in a number of application areas such as computer-aided design/computer-aided manufacturing, simulation, modeling, and as communication switches.
Recursion (computer science)In computer science, recursion is a method of solving a computational problem where the solution depends on solutions to smaller instances of the same problem. Recursion solves such recursive problems by using functions that call themselves from within their own code. The approach can be applied to many types of problems, and recursion is one of the central ideas of computer science. The power of recursion evidently lies in the possibility of defining an infinite set of objects by a finite statement.
Processor (computing)In computing and computer science, a processor or processing unit is an electrical component (digital circuit) that performs operations on an external data source, usually memory or some other data stream. It typically takes the form of a microprocessor, which can be implemented on a single metal–oxide–semiconductor integrated circuit chip. In the past, processors were constructed using multiple individual vacuum tubes, multiple individual transistors, or multiple integrated circuits. Today, processors use built-in transistors.
Hybrid electric vehicleA hybrid electric vehicle (HEV) is a type of hybrid vehicle that combines a conventional internal combustion engine (ICE) system with an electric propulsion system (hybrid vehicle drivetrain). The presence of the electric powertrain is intended to achieve either better fuel economy than a conventional vehicle or better performance. There is a variety of HEV types and the degree to which each function as an electric vehicle (EV) also varies.
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
