Target

Computational materials design is a computational approach aimed at developing new materials with specified properties and functionalities. The basic ingredient is the use of quantum simulations to solve the following problem: given a specification of properties and functionalities, design a material that meets this specification. For this to be successful, the quantum simulation should be highly reliable and also be applicable to systems of realistic size. Current methods are not satisfactory in this regard. A central interest is therefore to develop new methods of quantum simulation and quantum design -- design based on quantum mechanics. This activity includes the development of methods beyond the local density approximation of density functional theory (LDA), order-N methods, methods dealing with excitations and reactions, and so on, as well as the application of these methods to the design of new materials and devices. We are also actively engaged in publicizing these methods amongst a broad range of researchers.

A01 Development of new methods of first-principles calculation

A02 Development and promotion of quantum simulators

A03 Computational Materials Design

Members

Head

Steering Commitee

Advisory Committee

A01 Development of new methods of first-principles calculation

A02 Development and promotion of quantum simulators

A03 Computational Materials Design