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.
A* search algorithmA* (pronounced "A-star") is a graph traversal and path search algorithm, which is used in many fields of computer science due to its completeness, optimality, and optimal efficiency. One major practical drawback is its space complexity, as it stores all generated nodes in memory. Thus, in practical travel-routing systems, it is generally outperformed by algorithms that can pre-process the graph to attain better performance, as well as memory-bounded approaches; however, A* is still the best solution in many cases.
Euler methodIn mathematics and computational science, the Euler method (also called the forward Euler method) is a first-order numerical procedure for solving ordinary differential equations (ODEs) with a given initial value. It is the most basic explicit method for numerical integration of ordinary differential equations and is the simplest Runge–Kutta method. The Euler method is named after Leonhard Euler, who first proposed it in his book Institutionum calculi integralis (published 1768–1870).
Shor's algorithmShor'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.
Approximation algorithmIn computer science and operations research, approximation algorithms are efficient algorithms that find approximate solutions to optimization problems (in particular NP-hard problems) with provable guarantees on the distance of the returned solution to the optimal one. Approximation algorithms naturally arise in the field of theoretical computer science as a consequence of the widely believed P ≠ NP conjecture. Under this conjecture, a wide class of optimization problems cannot be solved exactly in polynomial time.
HeuristicA heuristic (hjʊˈrɪstɪk; ), or heuristic technique, is any approach to problem solving or self-discovery that employs a practical method that is not guaranteed to be optimal, perfect, or rational, but is nevertheless sufficient for reaching an immediate, short-term goal or approximation. Where finding an optimal solution is impossible or impractical, heuristic methods can be used to speed up the process of finding a satisfactory solution. Heuristics can be mental shortcuts that ease the cognitive load of making a decision.
Monte Carlo algorithmIn computing, a Monte Carlo algorithm is a randomized algorithm whose output may be incorrect with a certain (typically small) probability. Two examples of such algorithms are the Karger–Stein algorithm and the Monte Carlo algorithm for minimum feedback arc set. The name refers to the Monte Carlo casino in the Principality of Monaco, which is well-known around the world as an icon of gambling. The term "Monte Carlo" was first introduced in 1947 by Nicholas Metropolis.
Admissible heuristicIn computer science, specifically in algorithms related to pathfinding, a heuristic function is said to be admissible if it never overestimates the cost of reaching the goal, i.e. the cost it estimates to reach the goal is not higher than the lowest possible cost from the current point in the path. It is related to the concept of consistent heuristics. While all consistent heuristics are admissible, not all admissible heuristics are consistent. An admissible heuristic is used to estimate the cost of reaching the goal state in an informed search algorithm.
Euclidean algorithmIn mathematics, the Euclidean algorithm, or Euclid's algorithm, is an efficient method for computing the greatest common divisor (GCD) of two integers (numbers), the largest number that divides them both without a remainder. It is named after the ancient Greek mathematician Euclid, who first described it in his Elements (300 BC). It is an example of an algorithm, a step-by-step procedure for performing a calculation according to well-defined rules, and is one of the oldest algorithms in common use.
Randomized algorithmA randomized algorithm is an algorithm that employs a degree of randomness as part of its logic or procedure. The algorithm typically uses uniformly random bits as an auxiliary input to guide its behavior, in the hope of achieving good performance in the "average case" over all possible choices of random determined by the random bits; thus either the running time, or the output (or both) are random variables.
