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Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are crucial in materials science. The computational cost can be prohibitively high for metals to account for long-range electronic correlation effects. In this issue, Shepherd et al. show an approach to effectively reduce the cost required to reach the thermodynamic limit for correlation energy in metals. This method can be applied to a wide range of materials to investigate essential phenomena, such as semiconductor-to-metal phase transitions.
A special prize for outstanding research in high-performance computing (HPC) applied to COVID-19-related challenges sheds light on the computational science community’s efforts to fight the ongoing global crisis.
Many cities are vulnerable to disaster-related mortality and economic loss. Smart City Digital Twins can be used to facilitate disaster decision-making and influence policy, but first they must accurately capture, predict, and adapt to the city’s dynamics, including the varying pace at which changes unfold.
A human mobility model that takes into account social interaction and long-term memory mechanisms is proposed, shedding more light onto the interplay between human movements and urban growth.
The accurate determination of correlation energy is a challenging task in many-electron quantum chemistry calculations, especially for metals. A recent work proposes an efficient scheme to speed up the calculation of correlation energy, reducing the computational time by up to two orders of magnitude.
A new study proposes a full-scale model of the entorhinal cortex–dentate gyrus–CA3 network, providing a conceptual overview of the computational properties of this brain network, to show that it is an efficient pattern separator.
Defining cell identity is a fundamental task in dissecting the cellular heterogeneity in single-cell data. Here the authors developed Cepo, a method to uncover cell identity genes and enhance the retrieval of cellular identities from scRNA-seq data.
The study shows that a memory-aware and socially coupled human movement model can reproduce urban growth patterns at the macro level, providing a bottom-up approach to understand urban growth and to reveal its connection to human mobility behavior.
The authors demonstrate an effective approach to lower the computing time required to accurately reach the thermodynamic limit in quantum many-body calculations. This method can be applied to solve problems in a wide range of material systems, including metals, insulators and semiconductors.
A machine learning-assisted directed evolution method is developed, combining hierarchical unsupervised clustering and supervised learning, to guide protein engineering by iteratively exploring the large mutational sequence space.
A data-driven solution of partial differential equations is developed with conditional generative adversarial networks, which could be used in both forward and inverse problems.
The authors present a full-scale model of the entorhinal cortex–dentate gyrus–CA3 network based on experimental data to show that fast lateral inhibition plays a key role in pattern separation.