The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Németh and M. Challacombe, J. Chem. Phys. 121, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexa...

The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. Nemeth and M. Challacombe, J. Chem. Phys. 121, 2877 (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexag...

We present an efficient modal method to calculate the two-dimensional Green’s function for electromagnetics in curvilinear coordinates. For this purpose the coordinate transformation based differential method, introduced for the numerical analysis of surface-relief gratings, is directly used with perfectly matched layers (PMLs). The covariant formalism Maxwell’s equations, very convenient for t...

Riemannian spaces are described by nonorthogonal curvilinear coordinates. We generalize one-way wavefield extrapolation to semiorthogonal Riemannian coordinate systems that include, but are not limited to, ray coordinate systems. We obtain a one-way wavefield extrapolation method that can be used for waves propagating in arbitrary directions, in contrast to downward continuation, which is used ...

For a non-trivial connected graph G, a set S ⊆ V (G) is called an edge geodetic set of G if every edge of G is contained in a geodesic joining some pair of vertices in S. The edge geodetic number g1(G) of G is the minimum order of its edge geodetic sets and any edge geodetic set of order g1(G) is an edge geodetic basis. A connected edge geodetic set of G is an edge geodetic set S such that the ...

A set S of vertices of a connected graph G is a geodetic set if every vertex of G lies on an x−y geodesic for some elements x and y in S. The minimum cardinality of a geodetic set ofG is the geodetic number ofG, denoted by g(G). A set S of vertices of a graph G is an edge geodetic set if every edge of G lies on an x − y geodesic for some elements x and y in S. The minimum cardinality of an edge...

a subset $s$ of vertices in a graph $g$ is called a geodetic set if every vertex not in $s$ lies on a shortest path between two vertices from $s$‎. ‎a subset $d$ of vertices in $g$ is called dominating set if every vertex not in $d$ has at least one neighbor in $d$‎. ‎a geodetic dominating set $s$ is both a geodetic and a dominating set‎. ‎the geodetic (domination‎, ‎geodetic domination) number...

A set S of vertices of a graph G is a geodetic set if every vertex of G lies in at least one interval between the vertices of S. The size of a minimum geodetic set in G is the geodetic number of G. Upper bounds for the geodetic number of Cartesian product graphs are proved and for several classes exact values are obtained. It is proved that many metrically defined sets in Cartesian products hav...

A vectorial modal method is presented based on transverse magnetic and electric mode expansion, which significantly simplifies the evaluation of operator matrix. The method, features a true open boundary condition, introduced for an orthogonal curvilinear coordinate system with specific examples circular elliptical geometries presented. We validate by considering challenging problems, such as c...