MARICI: A powerful software to predict materials
This website is launched to share my findings and passion on my research with the world when they can. The software MARICI implements the algorithm derived from my theory, which is formulated by the mixed-integer nonlinear programming to efficiently predict functional materials.
What is mathematical crystal chemistry?
Mathematical crystal chemistry formulates the simple concepts of inorganic structural chemistry as objective or constraint functions of the mixed-integer nonlinear programming.
Simple rules to design crystal structures
Users have only to set several kinds of atomic radii and constraints on the composition of coordination polyhedra. You will be surprised that the simple concepts of inorganic structural chemistry such as packings of atomic spheres and linking of coordination polyhedra are enough to find a countable number of candidates of crystal structures.
Removing most of unstable crystal structures
Owing to the logical variables, which are zero or one variables, the number of the optimal solutions of mixed-integer nonlinear programming is getting very small.
Why mixed-integer nonlinear programming (MINLP)?
MINLP is an optimization problem of real and integer variables under equality and/or inequality constraints. If an integer variable is zero or one, it is called "logical variables". In mathematical crystal chemistry, the real variables treats the continuous optimization of the packing of atomic spheres consisting of several kinds of atomic radii, while logical variables treats the discrete optimization of the network of chemical bonds that conceptualizes the linking of coordination polyhedra.
High-speed design of crystal structures
Mathematical crystal chemistry demands on small set of parameters for crystal structure prediction, which consists of lattice parameters, atomic position, several kinds of atomic radii, logical variables to assign the types of interatomic distance constraints to each pair of atoms, and logical constraints on the logical variables. Owing to the smallness and the simple algorithm for structural optimization, the computational cost on the search for crystal structures is very small. For example, the Spinel structure will be discovered in a few seconds on your laptop computer.
What is Marici (Buddhism)?
Marici (Marishiten in Japanese) is the god/goddess of heat haze ("kagerou" in Japanese). Since Marici always walk in front of sun and moon, Marici is invisible illusion despite the huge supernatural power. Therefore, Marici is never seen, captured, and injured by anyone. Marici rides on a few boars, and according to one theory, Marici murmurs "You have already been defeated" before a ruhing headlong for invisible attack. Marici has been invoked by samurai and ninja, because it has been said that anyone who rever Marici acquires the power of invisibility from Marici.