Femtosecond lasers push the limits of nanostructures for thermal engineering

Femtosecond laser-induced periodic surface structures can be used to control thermal conductivity in thin film solids, report ...
Microsoft

Density Functional Theory

Advancing the frontier of quantum chemistry by combining deep learning with Density Functional Theory (DFT) to unlock unprecedented accuracy and scalability in electronic structure simulations. Skala, ...
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

Machine learning helps density functional theory model molecules accurately

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...
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, ...
C&EN

A Classical Density Functional Theory for Predicting Energy and Orientation Properties of Chain-Like Molecules on Structured Interfaces

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 ...
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

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 ...
Scientific Research Publishing

Mardirossian, N. and Head-Gordon, M. (2017) Thirty Years of Density Functional Theory in Computational Chemistry: An Overview and Extensive Assessment of 200 Density ...

ABSTRACT: Predicting the material stability is essential for accelerating the discovery of advanced materials in renewable energy, aerospace, and catalysis. Traditional approaches, such as Density ...
Game Rant

Easiest Heroes For Beginners In Marvel Rivals

Luke has a degree in Film and Literature, and a degree in Journalism. He has previously written about topics from across the gaming and film industries, from covering awards shows, to individual ...