Gauss's principle of least constraintThe principle of least constraint is one variational formulation of classical mechanics enunciated by Carl Friedrich Gauss in 1829, equivalent to all other formulations of analytical mechanics. Intuitively, it says that the acceleration of a constrained physical system will be as similar as possible to that of the corresponding unconstrained system. The principle of least constraint is a least squares principle stating that the true accelerations of a mechanical system of masses is the minimum of the quantity where the jth particle has mass , position vector , and applied non-constraint force acting on the mass.
Action (physics)In physics, action is a scalar quantity describing how a physical system has changed over time (its dynamics). Action is significant because the equations of motion of the system can be derived through the principle of stationary action. In the simple case of a single particle moving with a constant velocity (uniform linear motion), the action is the momentum of the particle times the distance it moves, added up along its path; equivalently, action is twice the particle's kinetic energy times the duration for which it has that amount of energy.
Euler–Lagrange equationIn the calculus of variations and classical mechanics, the Euler–Lagrange equations are a system of second-order ordinary differential equations whose solutions are stationary points of the given action functional. The equations were discovered in the 1750s by Swiss mathematician Leonhard Euler and Italian mathematician Joseph-Louis Lagrange. Because a differentiable functional is stationary at its local extrema, the Euler–Lagrange equation is useful for solving optimization problems in which, given some functional, one seeks the function minimizing or maximizing it.
Stationary-action principleThe stationary-action principle – also known as the principle of least action – is a variational principle that, when applied to the action of a mechanical system, yields the equations of motion for that system. The principle states that the trajectories (i.e. the solutions of the equations of motion) are stationary points of the system's action functional. The principle can be used to derive Newtonian, Lagrangian and Hamiltonian equations of motion, and even general relativity, as well as classical electrodynamics and quantum field theory.
Fermat's principleFermat's principle, also known as the principle of least time, is the link between ray optics and wave optics. Fermat's principle states that the path taken by a ray between two given points is the path that can be traveled in the least time. First proposed by the French mathematician Pierre de Fermat in 1662, as a means of explaining the ordinary law of refraction of light (Fig. 1), Fermat's principle was initially controversial because it seemed to ascribe knowledge and intent to nature.
Lagrangian mechanicsIn physics, Lagrangian mechanics is a formulation of classical mechanics founded on the stationary-action principle (also known as the principle of least action). It was introduced by the Italian-French mathematician and astronomer Joseph-Louis Lagrange in his 1788 work, Mécanique analytique. Lagrangian mechanics describes a mechanical system as a pair consisting of a configuration space and a smooth function within that space called a Lagrangian. For many systems, where and are the kinetic and potential energy of the system, respectively.
Maupertuis's principleIn classical mechanics, Maupertuis's principle (named after Pierre Louis Maupertuis) states that the path followed by a physical system is the one of least length (with a suitable interpretation of path and length). It is a special case of the more generally stated principle of least action. Using the calculus of variations, it results in an integral equation formulation of the equations of motion for the system. Maupertuis's principle states that the true path of a system described by generalized coordinates between two specified states and is a stationary point (i.
Hamilton's principleIn physics, Hamilton's principle is William Rowan Hamilton's formulation of the principle of stationary action. It states that the dynamics of a physical system are determined by a variational problem for a functional based on a single function, the Lagrangian, which may contain all physical information concerning the system and the forces acting on it. The variational problem is equivalent to and allows for the derivation of the differential equations of motion of the physical system.
Joseph-Louis LagrangeJoseph-Louis Lagrange (born Giuseppe Luigi Lagrangia or Giuseppe Ludovico De la Grange Tournier; 25 January 1736 – 10 April 1813), also reported as Giuseppe Luigi Lagrange or Lagrangia, was an Italian mathematician, physicist and astronomer, later naturalized French. He made significant contributions to the fields of analysis, number theory, and both classical and celestial mechanics.
Differential equationIn mathematics, a differential equation is an equation that relates one or more unknown functions and their derivatives. In applications, the functions generally represent physical quantities, the derivatives represent their rates of change, and the differential equation defines a relationship between the two. Such relations are common; therefore, differential equations play a prominent role in many disciplines including engineering, physics, economics, and biology.
Euler equations (fluid dynamics)In fluid dynamics, the Euler equations are a set of quasilinear partial differential equations governing adiabatic and inviscid flow. They are named after Leonhard Euler. In particular, they correspond to the Navier–Stokes equations with zero viscosity and zero thermal conductivity. The Euler equations can be applied to incompressible or compressible flow. The incompressible Euler equations consist of Cauchy equations for conservation of mass and balance of momentum, together with the incompressibility condition that the flow velocity is a solenoidal field.
Energy minimizationIn the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
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.
