The sign problem in quantum Monte Carlo calculations is analyzed using the meron-cluster solution. A meron is a loop that alters the sign of the configuration, and the concept of merons can be used to solve the sign problem for a limited class of models. Here we show that the method can be used to reduce the sign problem in a wider class of models. We investigate how the meron solution evolves ...

Abstract Photocatalytic water splitting and carbon dioxide photoreduction are considered effective strategies for alleviating the energy crisis environmental pollution. Polynuclear metal-oxo clusters possess excellent electron storage/release ability unique catalytic properties via intermetallic synergy, which enables them with great potential in environmentally friendly photosynthesis. Importa...

Carbon-monoxide dehydrogenase (CODH) from Rhodospirillum rubrum contains two metal centers: a Ni-X-[Fe4S4]2+/1+ cluster (C-center) that serves as the COoxidation site and a standard [Fe4S4]2+/1+ cluster (B-center) that mediates electron flow from the C-center to external electron acceptors. Four states of the C-center were previously identified in electron paramagnetic resonance (EPR) and Mössb...

Kriging or Gaussian Process Regression is applied in many fields as a non-linear regression model as well as a surrogate model in the field of evolutionary computation. However, the computational and space complexity of Kriging, that is cubic and quadratic in the number of data points respectively, becomes a major bottleneck with more and more data available nowadays. In this paper, we propose ...

Electrochemical CO2 reduction reaction (CO2RR) to high-value chemicals is one of the most splendid approaches mitigating environmental threats and energy shortage. In this study, catalytic performance CO2RR on defective graphene-supported Cu4S2 clusters as well isolated Cu4Xn (X = O, S, Se; n 2, 4) was systematically investigated based density functional theory (DFT) computations. Calculation r...

Analysis of metagenomic data is not only challenging because they are acquired from a sample in their natural habitats but also the high volume and dimensionality. The fact that no prior lab based cultivation carried out metagenomics makes inference on presence numerous microorganisms all more challenging, accentuating need for an informative visualization this data. In successful visualization...