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Accelerating quantum instanton calculations of the kinetic isotope effects
Related concepts (32)
Threshold theorem
In quantum computing, the threshold theorem (or quantum fault-tolerance theorem) states that a quantum computer with a physical error rate below a certain threshold can, through application of quantum error correction schemes, suppress the logical error rate to arbitrarily low levels. This shows that quantum computers can be made fault-tolerant, as an analogue to von Neumann's threshold theorem for classical computation.
Finite difference method
In numerical analysis, finite-difference methods (FDM) are a class of numerical techniques for solving differential equations by approximating derivatives with finite differences. Both the spatial domain and time interval (if applicable) are discretized, or broken into a finite number of steps, and the value of the solution at these discrete points is approximated by solving algebraic equations containing finite differences and values from nearby points.
Shor's algorithm
Shor's algorithm is a quantum algorithm for finding the prime factors of an integer. It was developed in 1994 by the American mathematician Peter Shor. It is one of the few known quantum algorithms with compelling potential applications and strong evidence of superpolynomial speedup compared to best known classical (that is, non-quantum) algorithms. On the other hand, factoring numbers of practical significance requires far more qubits than available in the near future.
Test method
A test method is a method for a test in science or engineering, such as a physical test, chemical test, or statistical test. It is a definitive procedure that produces a test result. In order to ensure accurate and relevant test results, a test method should be "explicit, unambiguous, and experimentally feasible.", as well as effective and reproducible. A test can be considered an observation or experiment that determines one or more characteristics of a given sample, product, process, or service.
Computational chemistry
Computational 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.
Kinetic isotope effect
In physical organic chemistry, a kinetic isotope effect (KIE) is the change in the reaction rate of a chemical reaction when one of the atoms in the reactants is replaced by one of its isotopes. Formally, it is the ratio of rate constants for the reactions involving the light (kL) and the heavy (kH) isotopically substituted reactants (isotopologues): This change in reaction rate is a quantum mechanical effect that primarily results from heavier isotopologues having lower vibrational frequencies compared to their lighter counterparts.
Chemical reaction
A chemical reaction is a process that leads to the chemical transformation of one set of chemical substances to another. Classically, chemical reactions encompass changes that only involve the positions of electrons in the forming and breaking of chemical bonds between atoms, with no change to the nuclei (no change to the elements present), and can often be described by a chemical equation. Nuclear chemistry is a sub-discipline of chemistry that involves the chemical reactions of unstable and radioactive elements where both electronic and nuclear changes can occur.
Classical limit
The classical limit or correspondence limit is the ability of a physical theory to approximate or "recover" classical mechanics when considered over special values of its parameters. The classical limit is used with physical theories that predict non-classical behavior. A heuristic postulate called the correspondence principle was introduced to quantum theory by Niels Bohr: in effect it states that some kind of continuity argument should apply to the classical limit of quantum systems as the value of the Planck constant normalized by the action of these systems becomes very small.
Finite element method
The finite element method (FEM) is a popular method for numerically solving differential equations arising in engineering and mathematical modeling. Typical problem areas of interest include the traditional fields of structural analysis, heat transfer, fluid flow, mass transport, and electromagnetic potential. The FEM is a general numerical method for solving partial differential equations in two or three space variables (i.e., some boundary value problems).
WKB approximation
In mathematical physics, the WKB approximation or WKB method is a method for finding approximate solutions to linear differential equations with spatially varying coefficients. It is typically used for a semiclassical calculation in quantum mechanics in which the wavefunction is recast as an exponential function, semiclassically expanded, and then either the amplitude or the phase is taken to be changing slowly. The name is an initialism for Wentzel–Kramers–Brillouin. It is also known as the LG or Liouville–Green method.