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.
Coupled clusterCoupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
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.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Quantum computingA quantum computer is a computer that exploits quantum mechanical phenomena. At small scales, physical matter exhibits properties of both particles and waves, and quantum computing leverages this behavior, specifically quantum superposition and entanglement, using specialized hardware that supports the preparation and manipulation of quantum states. Classical physics cannot explain the operation of these quantum devices, and a scalable quantum computer could perform some calculations exponentially faster than any modern "classical" computer.
Computational complexityIn computer science, the computational complexity or simply complexity of an algorithm is the amount of resources required to run it. Particular focus is given to computation time (generally measured by the number of needed elementary operations) and memory storage requirements. The complexity of a problem is the complexity of the best algorithms that allow solving the problem. The study of the complexity of explicitly given algorithms is called analysis of algorithms, while the study of the complexity of problems is called computational complexity theory.
Complexity classIn computational complexity theory, a complexity class is a set of computational problems "of related resource-based complexity". The two most commonly analyzed resources are time and memory. In general, a complexity class is defined in terms of a type of computational problem, a model of computation, and a bounded resource like time or memory. In particular, most complexity classes consist of decision problems that are solvable with a Turing machine, and are differentiated by their time or space (memory) requirements.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Computational complexity theoryIn theoretical computer science and mathematics, computational complexity theory focuses on classifying computational problems according to their resource usage, and relating these classes to each other. A computational problem is a task solved by a computer. A computation problem is solvable by mechanical application of mathematical steps, such as an algorithm. A problem is regarded as inherently difficult if its solution requires significant resources, whatever the algorithm used.
Space complexityThe space complexity of an algorithm or a computer program is the amount of memory space required to solve an instance of the computational problem as a function of characteristics of the input. It is the memory required by an algorithm until it executes completely. This includes the memory space used by its inputs, called input space, and any other (auxiliary) memory it uses during execution, which is called auxiliary space. Similar to time complexity, space complexity is often expressed asymptotically in big O notation, such as etc.
Parameterized complexityIn computer science, parameterized complexity is a branch of computational complexity theory that focuses on classifying computational problems according to their inherent difficulty with respect to multiple parameters of the input or output. The complexity of a problem is then measured as a function of those parameters. This allows the classification of NP-hard problems on a finer scale than in the classical setting, where the complexity of a problem is only measured as a function of the number of bits in the input.
ComplexityComplexity characterises the behaviour of a system or model whose components interact in multiple ways and follow local rules, leading to non-linearity, randomness, collective dynamics, hierarchy, and emergence. The term is generally used to characterize something with many parts where those parts interact with each other in multiple ways, culminating in a higher order of emergence greater than the sum of its parts. The study of these complex linkages at various scales is the main goal of complex systems theory.
Kolmogorov complexityIn algorithmic information theory (a subfield of computer science and mathematics), the Kolmogorov complexity of an object, such as a piece of text, is the length of a shortest computer program (in a predetermined programming language) that produces the object as output. It is a measure of the computational resources needed to specify the object, and is also known as algorithmic complexity, Solomonoff–Kolmogorov–Chaitin complexity, program-size complexity, descriptive complexity, or algorithmic entropy.
Scaling (geometry)In affine geometry, uniform scaling (or isotropic scaling) is a linear transformation that enlarges (increases) or shrinks (diminishes) objects by a scale factor that is the same in all directions. The result of uniform scaling is similar (in the geometric sense) to the original. A scale factor of 1 is normally allowed, so that congruent shapes are also classed as similar. Uniform scaling happens, for example, when enlarging or reducing a photograph, or when creating a scale model of a building, car, airplane, etc.
Exponential growthExponential growth is a process that increases quantity over time. It occurs when the instantaneous rate of change (that is, the derivative) of a quantity with respect to time is proportional to the quantity itself. Described as a function, a quantity undergoing exponential growth is an exponential function of time, that is, the variable representing time is the exponent (in contrast to other types of growth, such as quadratic growth).
Linear mapIn mathematics, and more specifically in linear algebra, a linear map (also called a linear mapping, linear transformation, vector space homomorphism, or in some contexts linear function) is a mapping between two vector spaces that preserves the operations of vector addition and scalar multiplication. The same names and the same definition are also used for the more general case of modules over a ring; see Module homomorphism. If a linear map is a bijection then it is called a .
LinearityIn mathematics, the term linear is used in two distinct senses for two different properties: linearity of a function (or mapping ); linearity of a polynomial. An example of a linear function is the function defined by that maps the real line to a line in the Euclidean plane R2 that passes through the origin. An example of a linear polynomial in the variables and is Linearity of a mapping is closely related to proportionality. Examples in physics include the linear relationship of voltage and current in an electrical conductor (Ohm's law), and the relationship of mass and weight.
Linear systemIn systems theory, a linear system is a mathematical model of a system based on the use of a linear operator. Linear systems typically exhibit features and properties that are much simpler than the nonlinear case. As a mathematical abstraction or idealization, linear systems find important applications in automatic control theory, signal processing, and telecommunications. For example, the propagation medium for wireless communication systems can often be modeled by linear systems.
Configuration interactionConfiguration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
Electronic correlationElectronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
