Lagrange

In the OCT fomnilation, the TDSE written as a 2 x 2 matrix in a BO basis set, equation (Al.6.72). is introduced into the objective fiinctional with a Lagrange multiplier, x(x, t) [54]. The modified objective fiinctional may now be written as... 

A better approach is the method of Lagrange multipliers. This introduces the Lagrangian fiinction [59]... 

By combining the Lagrange multiplier method with the highly efficient delocalized internal coordinates, a very powerfiil algoritlun for constrained optimization has been developed [ ]. Given that delocalized internal coordinates are potentially linear combinations of all possible primitive stretches, bends and torsions in the system, cf Z-matrix coordinates which are individual primitives, it would seem very difficult to impose any constraints at all however, as... 

Within this contimiiim approach Calm and Flilliard [48] have studied the universal properties of interfaces. While their elegant scheme is applicable to arbitrary free-energy fiinctionals with a square gradient fomi we illustrate it here for the important special case of the Ginzburg-Landau fomi. For an ideally planar mterface the profile depends only on the distance z from the interfacial plane. In mean field approximation, the profile m(z) minimizes the free-energy fiinctional (B3.6.11). This yields the Euler-Lagrange equation... 

The constrained equations of motion in cartesian eoordinates can be solved by the SHAKE or (the essentially equivalent) RATTLE method (see [8]) which requires the solution of a non-linear system of equations in the Lagrange multiplier funetion A. The equivalent formulation in local coordinates ean still be integrated by using the explicit Verlet method. 

The form of the Hamiltonian impedes efficient symplectic discretization. While symplectic discretization of the general constrained Hamiltonian system is possible using, e.g., the methods of Jay [19], these methods will require the solution of a nontrivial nonlinear system of equations at each step which can be quite costly. An alternative approach is described in [10] ( impetus-striction ) which essentially converts the Lagrange multiplier for the constraint to a differential equation before solving the entire system with implicit midpoint this method also appears to be quite costly on a per-step basis. 

Iris type of constrained minimisation problem can be tackled using the method of Lagrange nultipliers. In this approach (see Section 1.10.5 for a brief introduction to Lagrange nultipliers) the derivative of the function to be minimised is added to the derivatives of he constraint(s) multiplied by a constant called a Lagrange multiplier. The sum is then et equal to zero. If the Lagrange multiplier for each of the orthonormality conditions is... 

Equation (3.40) is the DFT equivalent of the Schrbdinger equation. The subscript Vext indicates that this is under conditions of constant external potential (i.e. fixed nuclear po.-,ilions). It is interesting to note that the Lagrange multiplier, p, can be identified with (lu chemical potential of an electron cloud for its nuclei, which in turn is related to the... 

The constraint force can be introduced into Newton s equations as a Lagrange multipli (see Section 1.10.5). To achieve consistency with the usual Lagrangian notation, we wri F y as —A and so F Ar equals Am. Thus ... 

Ajt is the Lagrange multiplier and x represents one of the Cartesian coordinates two atoms. Applying Equation (7.58) to the above example, we would write dajdx = Xm and T y = Xdajdy = —X. If an atom is involved in a number of lints (because it is involved in more than one constrained bond) then the total lint force equals the sum of all such terms. The nature of the constraint for a bond in atoms i and j is ... 

Using this coordinate system the shape functions for the first two members of the tensor product Lagrange element family are expressed as... 

Within the space of finite elements the unknown function is approximated using shape functions corresponding to the two-noded (linear) Lagrange elements as... 

Following the discretization of the solution domain Q (i.e. line AB) into two-node Lagrange elements, and representation of T as T = Ni(x)Ti) in terms of shape functions A, (.v), i = 1,2 within the space of a finite element Q, the elemental Galerkin-weighted residual statement of the differential equation is written as... 

Brezzi, F., 1974. On the existence, uniqueness and approximation of saddle point problems arising with Lagrange multipliers. RAIRO, Serie Rouge 8R-2, 129-151. 

These eonstraints ean be enforeed within the variational optimization of the energy flmetion mentioned above by introdueing a set of Lagrange multipliers 8ij, one for eaeh eonstraint eondition, and subsequently differentiating... 

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