At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...
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Density functional theory's self-interaction correction falters in transition metals, study finds
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
Kings College of London and University of Colorado researchers looked at LK99 by going beyond density function theory analysis with a different analytic approach. They looked at electron and hole ...
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...
The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...
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 ...
Nearly a third of US supercomputer time is spent on molecular modeling, a way to test-drive new drugs and materials on the computer before making them in the lab. The most accurate approach is the ...
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