The inhomogeneous electron gas.

The inhomogeneous electron gas.

17 Jun 1964-

About: The article was published on 1964-06-17 and is currently open access. It has received 28969 citations till now. The article focuses on the topics: Electron density & Jellium.

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Density-functional theory of atoms and molecules

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Robert G. Parr¹•Institutions (1)

University of North Carolina at Chapel Hill¹

01 Jan 1989

TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.

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Abstract: Current studies in density functional theory and density matrix functional theory are reviewed, with special attention to the possible applications within chemistry. Topics discussed include the concept of electronegativity, the concept of an atom in a molecule, calculation of electronegativities from the Xα method, the concept of pressure, Gibbs-Duhem equation, Maxwell relations, stability conditions, and local density functional theory.

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14,008 citations

Book•

Scalable Molecular Dynamics with NAMD

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James C. Phillips, Klaus Schulten, Abhinav Bhatele, Chao Mei, Y. Sun, Laxmikant V. Kale - Show less +2 more

14 Dec 2012

13,375 citations

Journal Article•DOI•

First principles methods using CASTEP

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Stewart J. Clark, Matthew D. Segall, Chris J. Pickard, P. J. Hasnip, Matt Probert, Keith Refson¹, Mike C. Payne - Show less +3 more•Institutions (1)

White Rose University Consortium¹

01 May 2005-Zeitschrift Fur Kristallographie

TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.

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Abstract: CASTEP Computer program / Density functional theory / Pseudopotentials / ab initio study / Plane-wave method / Computational crystallography Abstract. The CASTEP code for first principles electro- nic structure calculations will be described. A brief, non- technical overview will be given and some of the features and capabilities highlighted. Some features which are un- ique to CASTEP will be described and near-future devel- opment plans outlined.

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9,884 citations

Cites methods from "The inhomogeneous electron gas."

...This leads to accurate optical properties such as reflectivity, absorption, and refractive index, without the need to introduce the empirical scissors operator to manually increase DFT band gaps....
[...]
...While is not possible to solve the N-electron Schrödinger equation directly, density functional theory (DFT) [5, 6] gives us, in principle, a method to determine the ground state electronic structure of a system....
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...Also, the robust electron ensemble DFT [11] approach can be used for systems with partial occupancies (in particular, metals)....
[...]
...The calculated chemical shifts are typically good to about a percent of the measured shift range, which is not unusual for properties calculated using DFT....
[...]
...Electronic structure: Electronic charge densities, orbitals, electrostatic potentials, band structure, total and partial electronic density of states, Mulliken popula- tion analysis, and optical properties (such as reflectivity, absorption, refractive index, dielectric function), subject to the usual DFT band gap considerations....
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Journal Article•DOI•

First-principles simulation: ideas, illustrations and the CASTEP code

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Matthew D. Segall¹, Philip J. D. Lindan², Matt Probert³, Chris J. Pickard¹, P. J. Hasnip¹, Stewart J. Clark⁴, Mike C. Payne¹ - Show less +3 more•Institutions (4)

University of Cambridge¹, University of Kent², University of York³, Durham University⁴

25 Mar 2002-Journal of Physics: Condensed Matter

TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.

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Abstract: First-principles simulation, meaning density-functional theory calculations with plane waves and pseudopotentials, has become a prized technique in condensed-matter theory. Here I look at the basics of the suject, give a brief review of the theory, examining the strengths and weaknesses of its implementation, and illustrating some of the ways simulators approach problems through a small case study. I also discuss why and how modern software design methods have been used in writing a completely new modular version of the CASTEP code.

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9,350 citations

Journal Article•DOI•

An all‐electron numerical method for solving the local density functional for polyatomic molecules

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B. Delley

01 Jan 1990-Journal of Chemical Physics

TL;DR: In this paper, a method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results using fast convergent threedimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method.

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Abstract: A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results The method, Dmol for short, uses fast convergent three‐dimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method The flexibility of the integration technique opens the way to use the most efficient variational basis sets A practical choice of numerical basis sets is shown with a built‐in capability to reach the LDF dissociation limit exactly Dmol includes also an efficient, exact approach for calculating the electrostatic potential Results on small molecules illustrate present accuracy and error properties of the method Computational effort for this method grows to leading order with the cube of the molecule size Except for the solution of an algebraic eigenvalue problem the method can be refined to quadratic growth for large molecules

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8,673 citations

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The inhomogeneous electron gas.

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Cites methods from "The inhomogeneous electron gas."

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