Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TLDR
In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.Abstract:
A scheme that reduces the calculations of ground-state properties of systems of interacting particles exactly to the solution of single-particle Hartree-type equations has obvious advantages. It is not surprising, then, that the density functional formalism, which provides a way of doing this, has received much attention in the past two decades. The quality of the energy surfaces calculated using a simple local-density approximation for exchange and correlation exceeds by far the original expectations. In this work, the authors survey the formalism and some of its applications (in particular to atoms and small molecules) and discuss the reasons for the successes and failures of the local-density approximation and some of its modifications.read more
Citations
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Journal ArticleDOI
Electronic structure and optical properties of Sb-doped SnO2
TL;DR: In this article, the electronic structures and optical properties of pure and Sb-doped SnO2 are investigated by first-principles calculations based on the density functional theory.
Journal ArticleDOI
Electronic structure, Born effective charges and spontaneous polarization in magnetoelectric gallium ferrite
TL;DR: In this paper, a theoretical study of the structure-property correlation in gallium ferrite is presented, based on first-principles calculations followed by a subsequent comparison with experiments, revealing that the ground state structure is orthorhombic Pc 21n having A-type antiferromagnetic spin configuration.
Journal ArticleDOI
Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations
TL;DR: In this paper, a hybrid quantum mechanical/molecular mechanical approach was proposed to calculate NMR chemical shielding tensors in condensed phases by means of a hybrid QM/MM approach, adding a general repulsive potential to the electronic interaction Hamiltonian.
Journal ArticleDOI
Quantum-Matter Heterostructures
Hans Boschker,Jochen Mannhart +1 more
TL;DR: A review of interfaces and heterostructures made of quantum matter can be found in this article, where the authors discuss the present status of this nascent field of quantum-matter heterostructure and its limitations, perspectives, and challenges.
Journal ArticleDOI
Melting curve of materials: theory versus experiments
TL;DR: In this paper, the melting curves of Fe and Al were calculated using quantum mechanics techniques, based on density functional theory with generalized gradient approximations, and the results were in very good agreement with both low pressure diamond-anvil-cell experiments (Boehler and Ross 1997 Earth Planet.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Optimization by Simulated Annealing
TL;DR: There is a deep and useful connection between statistical mechanics and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters), and a detailed analogy with annealing in solids provides a framework for optimization of very large and complex systems.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...