Related papers: NWChem: Past, Present, and Future
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…
The understanding of molecular structure and function is at the very heart of the chemical and molecular sciences. Experiments that allow for the creation of structurally pure samples and the investigation of their molecular dynamics and…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Quantum computing is a game-changing technology for global academia, research centers and industries including computational science, mathematics, finance, pharmaceutical, materials science, chemistry and cryptography. Although it has seen…
Computational multiscale modeling encompasses a wide range of end-products and a great number of technological applications. This paper provides an overview of the computational multiscale modeling approach based on the utilization of MBN…
Chemistry plays a key role in many astrophysical situations regulating the cooling and the thermal properties of the gas, which are relevant during gravitational collapse, the evolution of disks and the fragmentation process. In order to…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and…
This article is intended to an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The effort of mathematicians in field of the group…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
In this article, we attempt to make a conceptual bridge between the research in biology, pre-biotic chemistry, biomimetics, and the tools used in organic bioelectronics in terms of materials and devices. The goal is discussing how materials…
Non-volatile Memory (NVM) technologies present a promising alternative to traditional volatile memories such as SRAM and DRAM. Due to the limited availability of real NVM devices, simulators play a crucial role in architectural exploration…
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the…
In recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated in contemporary research endeavors.…
A discussion of the prospects for quantum computation for quantum chemistry from the point of view of the history of classical calculations of electronic structure.
Ease of access to data, tools and models expedites scientific research. In structural biology there are now numerous open repositories of experimental and simulated datasets. Being able to easily access and utilise these is crucial for…
Simulating complex molecules and materials is an anticipated application of quantum devices. With strong quantum advantage demonstrated in artificial tasks, we examine how such advantage translates into modeling physical problems of…
BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in…
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…