Related papers: Parallel Algorithm for Calculation of the Exact Pa…
We study the collapse transition of the lattice homopolymer on a square lattice by calculating the exact partition function zeros. The exact partition function is obtained by enumerating the number of possible conformations for each energy…
We study conformational transitions of a polymer on a simple-cubic lattice by calculating the zeros of the exact partition function, up to chain length 24. In the complex temperature plane, two loci of the partition function zeros are found…
I develop a transfer matrix algorithm for computing the exact partition function of a square lattice polymer with nearest-neighbor interaction, by extending a previous algorithm for computing the total number of self-avoiding walks. The…
The high-performance scalable parallel algorithm for rigorous calculation of partition function of lattice systems with finite number Ising spins was developed. The parallel calculations run by C++ code with using of Message Passing…
We present a study of the parallel tempering (replica exchange) Monte Carlo method, with special focus on the feedback-optimized parallel tempering algorithm, used for generating an optimal set of simulation temperatures. This method is…
We study the collapse transition of a polymer on a square lattice with both nearest-neighbor and next nearest-neighbor interactions, by calculating the exact partition function zeros up to chain length 36. The transition behavior is much…
We write exact equations for the thermodynamic properties of a linear polymer molecule confined to walk on a lattice of finite size. The dimension of the space in which the lattice resides can be arbitrary. We also calculate polymer…
We show how to compute the exact partition function for lattice statistical-mechanical models whose Boltzmann weights obey a special "crossing" symmetry. The crossing symmetry equates partition functions on different trivalent graphs,…
We present parallelization of a quantum-chemical tree-code [J. Chem. Phys. {\bf 106}, 5526 (1997)] for linear scaling computation of the Coulomb matrix. Equal time partition [J. Chem. Phys. {\bf 118}, 9128 (2003)] is used to load balance…
We present algorithmic improvements for fast and memory-efficient use of discrete spatial symmetries in Exact Diagonalization computations of quantum many-body systems. These techniques allow us to work flexibly in the reduced basis of…
We present a computational algorithm for computing short range forces between particles. The algorithm has two distinguishing features. First, it is optimized for multi-processor computers, and will use as many processors as are available.…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
The conformations of interacting linear polymers on a dynamical planar random lattice are studied using a random two-matrix model. An exact expression for the partition function of self-avoiding chains subject to attractive contact…
Exact diagonalization is a powerful numerical method to study isolated quantum many-body systems. This paper provides a review of numerical algorithms to diagonalize the Hamiltonian matrix. Symmetry and the conservation law help us perform…
We present a novel class of methods to compute functions of matrices or their action on vectors that are suitable for parallel programming. Solving appropriate simple linear systems of equations in parallel (or computing the inverse of…
We study a graph partitioning problem motivated by the simulation of the physical movement of multi-body systems on an atomistic level, where the forces are calculated from a quantum mechanical description of the electrons. Several advanced…
We parallelize density-matrix renormalization group to directly extend it to 2-dimensional ($n$-leg) quantum lattice models. The parallelization is made mainly on the exact diagonalization for the superblock Hamiltonian since the part…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Optimization problems associated with the interaction of linked particles are at the heart of polymer science, protein folding and other important problems in the physical sciences. In this review we explain how to recast these problems as…
We demonstrate the use of a new algorithm called the Flat Histogram sampling algorithm for the simulation of lattice polymer systems. Thermodynamics properties, such as average energy or entropy and other physical quantities such as…