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 ...
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 ...
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 ...
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