Rank of a partitionIn mathematics, particularly in the fields of number theory and combinatorics, the rank of a partition of a positive integer is a certain integer associated with the partition. In fact at least two different definitions of rank appear in the literature. The first definition, with which most of this article is concerned, is that the rank of a partition is the number obtained by subtracting the number of parts in the partition from the largest part in the partition.
Hamiltonian mechanicsHamiltonian mechanics emerged in 1833 as a reformulation of Lagrangian mechanics. Introduced by Sir William Rowan Hamilton, Hamiltonian mechanics replaces (generalized) velocities used in Lagrangian mechanics with (generalized) momenta. Both theories provide interpretations of classical mechanics and describe the same physical phenomena. Hamiltonian mechanics has a close relationship with geometry (notably, symplectic geometry and Poisson structures) and serves as a link between classical and quantum mechanics.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Hamiltonian pathIn the mathematical field of graph theory, a Hamiltonian path (or traceable path) is a path in an undirected or directed graph that visits each vertex exactly once. A Hamiltonian cycle (or Hamiltonian circuit) is a cycle that visits each vertex exactly once. A Hamiltonian path that starts and ends at adjacent vertices can be completed by adding one more edge to form a Hamiltonian cycle, and removing any edge from a Hamiltonian cycle produces a Hamiltonian path.
Phase-space formulationThe phase-space formulation of quantum mechanics places the position and momentum variables on equal footing in phase space. In contrast, the Schrödinger picture uses the position or momentum representations (see also position and momentum space). The two key features of the phase-space formulation are that the quantum state is described by a quasiprobability distribution (instead of a wave function, state vector, or density matrix) and operator multiplication is replaced by a star product.
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
Optical phase spaceIn quantum optics, an optical phase space is a phase space in which all quantum states of an optical system are described. Each point in the optical phase space corresponds to a unique state of an optical system. For any such system, a plot of the quadratures against each other, possibly as functions of time, is called a phase diagram. If the quadratures are functions of time then the optical phase diagram can show the evolution of a quantum optical system with time.
Hamiltonian systemA Hamiltonian system is a dynamical system governed by Hamilton's equations. In physics, this dynamical system describes the evolution of a physical system such as a planetary system or an electron in an electromagnetic field. These systems can be studied in both Hamiltonian mechanics and dynamical systems theory. Informally, a Hamiltonian system is a mathematical formalism developed by Hamilton to describe the evolution equations of a physical system.
Hamiltonian path problemIn the mathematical field of graph theory the Hamiltonian path problem and the Hamiltonian cycle problem are problems of determining whether a Hamiltonian path (a path in an undirected or directed graph that visits each vertex exactly once) or a Hamiltonian cycle exists in a given graph (whether directed or undirected). Both problems are NP-complete.
Hamiltonian field theoryIn theoretical physics, Hamiltonian field theory is the field-theoretic analogue to classical Hamiltonian mechanics. It is a formalism in classical field theory alongside Lagrangian field theory. It also has applications in quantum field theory. The Hamiltonian for a system of discrete particles is a function of their generalized coordinates and conjugate momenta, and possibly, time. For continua and fields, Hamiltonian mechanics is unsuitable but can be extended by considering a large number of point masses, and taking the continuous limit, that is, infinitely many particles forming a continuum or field.
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.
