Resistance against clinically approved anticancer drugs is the main roadblock in cancer
treatment. Drug metabolizing enzymes (DMEs) that are capable of metabolizing a variety of …

Entanglement properties, including the Renyi α entropies and scaling laws, are becoming
increasingly important in condensed-matter physics because they can be used to determine …

We present an inexpensive hardware system for monitoring power usage of individual CPU
hosts and externally attached GPUs in HPC clusters and the software stack for integrating …

We have performed quantum Monte Carlo (QMC) simulations and density functional theory
calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post …

Exascale computing is one of the major challenges of this decade, and several studies have
shown that communications are becoming one of the bottlenecks for scaling parallel …

Summary Quantum Monte Carlo (QMC) applications perform simulation with respect to an
initial state of the quantum mechanical system, which is often captured by using a cubic B …

The amount of large-scale scientific computing software is dramatically increasing. In this
work, we designed a new query language, named Feature Query Language (FQL), to collect …

A standard approach to solving mixed integer linear programs is to perform a global branch
and bound search through all possible combinations. Due to the hardness of the problem …

Photoinduced processes in extended molecular systems are often ultrafast and involve
strong electron-vibration (vibronic) coupling effects which necessitate a non-perturbative …

The complexity of large scientific models developed for certain machine architectures and
application requirements has become a real barrier that impedes continuous software …