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 ...

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 ...

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 ...

Chemistry Nobel Laureate Walter Kohn died April 19. He was 93. An emeritus professor of physics at the University of California, Santa Barbara, he received the Nobel Prize in 1998 for his development ...

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 ...

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 ...

A description of the electronic excitations in materials and molecules is central to understanding the key optical, transport and reactive properties. While density functional theory often describes ...

A description of the electronic excitations in materials and molecules is central to understanding the key optical, transport and reactive properties. While density functional theory often describes ...