Efficient Symmetry Reduction and the Use of State Symmetries for Symbolic Model Checking

One technique to reduce the state-space explosion problem in temporal logic model checking is symmetry reduction. The combination of symmetry reduction and symbolic model checking by using BDDs suffered a long time from the prohibitively large BDD for the orbit relation. Dynamic symmetry reduction calculates representatives of equivalence classes of states dynamically and thus avoids the construction of the orbit relation. In this paper, we present a new efficient model checking algorithm based on dynamic symmetry reduction. Our experiments show that the algorithm is very fast and allows the verification of larger systems. We additionally implemented the use of state symmetries for symbolic symmetry reduction. To our knowledge we are the first who investigated state symmetries in combination with BDD based symbolic model checking

Exploring corner transfer matrices and corner tensors for the classical simulation of quantum lattice systems

In this paper we explore the practical use of the corner transfer matrix and its higher-dimensional generalization, the corner tensor, to develop tensor network algorithms for the classical simulation of quantum lattice systems of infinite size. This exploration is done mainly in one and two spatial dimensions (1d and 2d). We describe a number of numerical algorithms based on corner matri- ces and tensors to approximate different ground state properties of these systems. The proposed methods make also use of matrix product operators and projected entangled pair operators, and naturally preserve spatial symmetries of the system such as translation invariance. In order to assess the validity of our algorithms, we provide preliminary benchmarking calculations for the spin-1/2 quantum Ising model in a transverse field in both 1d and 2d. Our methods are a plausible alternative to other well-established tensor network approaches such as iDMRG and iTEBD in 1d, and iPEPS and TERG in 2d. The computational complexity of the proposed algorithms is also considered and, in 2d, important differences are found depending on the chosen simulation scheme. We also discuss further possibilities, such as 3d quantum lattice systems, periodic boundary conditions, and real time evolution. This discussion leads us to reinterpret the standard iTEBD and iPEPS algorithms in terms of corner transfer matrices and corner tensors. Our paper also offers a perspective on many properties of the corner transfer matrix and its higher-dimensional generalizations in the light of novel tensor network methods.Comment: 25 pages, 32 figures, 2 tables. Revised version. Technical details on some of the algorithms have been moved to appendices. To appear in PR

Generating derivative structures: Algorithm and applications

We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found. We show several applications demonstrating how the algorithm can be used in materials design problems. We predict an altogether new crystal structure in Cd-Pt and Pd-Pt, and several new ground states in Pd-rich and Pt-rich binary systems

Fusion process of Lennard-Jones clusters: global minima and magic numbers formation

We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing paths up to the cluster sizes of up to 150 atoms. We demonstrate that in this way all known global minima structures of the LJ-clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence on cluster size of the second derivative of the binding energy per atom calculated for the chain of LJ-clusters based on the icosahedral symmetry with the peaks in the abundance mass spectra experimentally measured for the clusters of noble gas atoms. Our method serves an efficient alternative to the global optimization techniques based on the Monte-Carlo simulations and it can be applied for the solution of a broad variety of problems in which atomic cluster structure is important.Comment: 47 pages, MikTeX, 17 figure