Plant functional diversity varies greatly with seasonal cycles and wet-dry periods, satellite images reveal

Plant functional diversity is highly dynamic over time and fluctuates considerably. It is influenced by seasonal cycles and ...
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

Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications

Otto Schott Institute of Materials Research, Friedrich Schiller University Jena, Löbdergraben 32, 07743 Jena, Germany Department of Chemical Engineering, Indian Institute of Science, Bengaluru, ...
Nanowerk

Quantum shortcut sharpens molecular modeling with density functional theory

Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and materials science. (Nanowerk News) A new trick for modeling molecules with ...
IEEE

Building Accurate Exchange-Correlation Functional for Density Functional Theory Through Data Analytics and Optimization

Abstract: Density functional theory (DFT) forms the foundation for computing the electronic structure of many-electron systems through the Kohn-Sham (KS) equations, with electron density $\mathbf ...
Microsoft

Accurate and scalable exchange-correlation with deep learning

Density Functional Theory (DFT) is the most widely used electronic structure method for predicting the properties of molecules and materials. Although DFT is, in principle, an exact reformulation of ...
Microsoft

Timeline: The continuing evolution of density functional theory

Scientific research is a continuous journey fueled by curiosity and collaboration, a conversation between scientists that often crosses continents and spans decades, with each new discovery inspired ...
C&EN

Ensemble Density Functional Theory of Ground and Excited Energy Levels

Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...
PNAS

A hybrid meta on-top functional for multiconfiguration pair-density functional theory

Multiconfiguration pair-density functional theory (MC-PDFT) is more robust than Kohn–Sham density functional theory (KS-DFT) because it uses a multiconfigurational reference wave function (WF). The ...
GitHub

Density Functional Theory for Molecules

The formal scaling of the DFT computation can be reduced by choosing to use auxiliary Gaussian basis sets to fit the charge density (CD) and/or fit the exchange-correlation (XC) potential. The ...