C&EN

A Novel Classical Density Functional Theory Base on Multibody Potential and Its Application to the Formation of Metal Nanoclusters

Metal nanoclusters are important materials in many fields due to their special sizes and properties. The key feature of metal nanoclusters lies in their multibody interactions, which differ ...
IEEE

Arithmetic Average Density Fusion—Part IV: Distributed Heterogeneous Fusion of RFS and LRFS Filters via Variational Approximation

Abstract: This paper is the fourth part of a series of papers on the arithmetic average (AA) density fusion approach and its application for target tracking. In this paper, we address the intricate ...
IEEE

NDFT: Accelerating Density Functional Theory Calculations via Hardware/Software Co-Design on Near-Data Computing System

Abstract: Linear-response time-dependent Density Functional Theory (LR-TDDFT) is a widely used method for accurately predicting the excited-state properties of physical systems. Previous works have ...
C&EN

Coupled-Cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments

We present a study of static polarizabilities of organic molecules in aqueous environments using projection-based coupled-cluster in density functional theory quantum embedding. We propose two methods ...