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By analogy with Monte Carlo algorithms, we propose new strategies for design and redesign of small molecule libraries in high-throughput experimentation, or combinatorial chemistry. Several Monte Carlo methods are examined, including…
On the base of a Feynman-Kac--type formula involving Poisson stochastic processes, recently a Monte Carlo algorithm has been introduced, which describes exactly the real- or imaginary-time evolution of many-body lattice quantum systems. We…
We investigate the momentum-resolved spin and charge susceptibilities, as well as the chemical potential and double occupancy in the two-dimensional Hubbard model as functions of doping, temperature and interaction strength. Through these…
We present a method to generate realistic, three-dimensional networks of crosslinked semiflexible polymers. The free energy of these networks is obtained from the force-extension characteristics of the individual polymers and their…
We present some promising ideas to treat the problem of making completely rigorous the development of our expression for $\lambda_d(p)$ of the monomer-dimer problem on a $d$-dimensional hypercubic lattice \begin{equation}\label{abstract1}…
The entanglement entropy probing novel phases and phase transitions numerically via quantum Monte Carlo has made great achievements in large-scale interacting spin/boson systems. In contrast, the numerical exploration in interacting fermion…
Dynamical behavior of the clusters during relaxation is studied in two-dimensional Potts model using cluster algorithm. Average cluster size and cluster formation velocity are calculated on two different lattice sizes for different number…
Single partially confined collapsed polymers are studied in two dimensions. They are described by self-avoiding random walks with nearest-neighbour attractions below the $\Theta$-point, on the surface of an infinitely long cylinder. For the…
A copolymer is a chain of repetitive units (monomers) that are almost identical, but they differ in their degree of affinity for certain solvents. This difference leads to striking phenomena when the polymer fluctuates in a nonhomogeneous…
We investigate the behavior of a mixture of asymmetric colloidal dumbbells and emulsion droplets by means of kinetic Monte Carlo simulations. The evaporation of the droplets and the competition between droplet-colloid attraction and…
We develop Monte Carlo simulations for uniformly charged polymers and machine learning algorithm to interpret the intra-polymer structure factor of the charged polymer system, which can be obtained from small-angle scattering experiments.…
We review a family of local algorithms that permit the simulation of charged particles with purely local dynamics. Molecular dynamics formulations lead to discretizations similar to those of ``particle in cell'' methods in plasma physics.…
We present a diagrammatic Monte Carlo method for quantum impurity problems with general interactions and general hybridization functions. Our method uses a recursive determinant scheme to sample diagrams for the scattering amplitude. Unlike…
A lattice model is presented for the simulation of dynamics in polymeric systems. Each polymer is represented as a chain of monomers, residing on a sequence of nearest-neighbor sites of a face-centered-cubic lattice. The polymers are self-…
The rapid collapse of a polymer, due to external forces or changes in solvent, yields a long-lived `crumpled globule.' The conjectured fractal structure shaped by hierarchical collapse dynamics has proved difficult to establish, even with…
Two-dimensional classical cluster of particles interacting through a screened Coulomb potential is studied. This system can be used as a model for "dusty particles" in high-frequency discharge plasma. For systems consisting of N = 2 - 40…
We describe a generalized scheme for the probability-changing cluster (PCC) algorithm, based on the study of the finite-size scaling property of the correlation ratio, the ratio of the correlation functions with different distances. We…
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo.…
We propose a highly efficient "worm" like cluster Monte Carlo algorithm for the quantum rotor model in the link-current representation. We explicitly prove detailed balance for the new algorithm even in the presence of disorder. For the…
A two-dimensional lattice hard-core boson system with a small fraction of bosonic or fermionic impurity particles is studied. The impurities have the same hopping and interactions as the dominant bosons and their effects are solely due to…