Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...
Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...
Join us online in September 2020 for this virtual addition to our Faraday Discussion series. For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry.
INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...
Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...
Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...
In 2018, climate simulations were the third-largest use of computing cycles at a leading U.S. supercomputing cluster. The study of quarks and other subatomic particles came in second. Topping the list ...
4don MSN
High-energy-density barocaloric material could enable smaller, lighter solid-state cooling devices
A collaborative research team from the Institute of Solid State Physics, the Hefei Institutes of Physical Science of the ...
Join us online in September 2020 for this virtual addition to our Faraday Discussion series. For over 100 years and 300 meetings, Faraday Discussions have been the forefront of physical chemistry.
Some results have been hidden because they may be inaccessible to you
Show inaccessible results
Feedback