Density Functional Theory Applications

This cluster encompasses studies in density functional theory (DFT), focusing on its applications in computational materials science. Research includes development of functionals and approximations for electron density calculations.

density functional theory
computational chemistry
electron density
approximations
applications
theoretical methods

137,075 papers

Parent topic: Quantum Materials and Dynamics

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Papers Over Time

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Top Papers

Development Of The Colle-Salvetti Correlation-Energy Formula Into A Functional Of The Electron Density

1988 · 88,971 citations

Density-functional Exchange-Energy Approximation With Correct Asymptotic Behavior

1988 · 47,843 citations

Accurate And Simple Analytic Representation Of The Electron-Gas Correlation Energy

1992 · 22,440 citations

Atoms, Molecules, Solids, And Surfaces: Applications Of The Generalized Gradient Approximation For Exchange And Correlation

1992 · 20,182 citations

Accurate Spin-Dependent Electron Liquid Correlation Energies For Local Spin Density Calculations: A Critical Analysis

1980 · 18,412 citations

Universal Solvation Model Based On Solute Electron Density And On A Continuum Model Of The Solvent Defined By The Bulk Dielectric Constant And Atomic Surface Tensions

2009 · 13,695 citations

From Molecules To Solids With The DMol3 Approach

2000 · 9,480 citations

Electrostatic Interaction Of A Solute With A Continuum. A Direct Utilizaion Of AB Initio Molecular Potentials For The Prevision Of Solvent Effects

1981 · 7,782 citations

A Fifth-Order Perturbation Comparison Of Electron Correlation Theories

1989 · 7,634 citations

Density-Functional Theory For Time-Dependent Systems

1984 · 7,472 citations

A Full Coupled‐Cluster Singles And Doubles Model: The Inclusion Of Disconnected Triples

1982 · 5,806 citations

Disordered Electronic Systems

1985 · 5,573 citations

COMPASS: An Ab Initio Force-Field Optimized For Condensed-Phase ApplicationsOverview With Details On Alkane And Benzene Compounds

1998 · 5,030 citations

Molecular Interactions In Solution: An Overview Of Methods Based On Continuous Distributions Of The Solvent

1994 · 5,029 citations

Gaussian‐Type Functions For Polyatomic Systems. I

1965 · 4,969 citations

Quantum Phase Transition From A Superfluid To A Mott Insulator In A Gas Of Ultracold Atoms

2002 · 4,911 citations

Molecular Excitation Energies To High-Lying Bound States From Time-Dependent Density-Functional Response Theory: Characterization And Correction Of The Time-Dependent Local Density Approximation Ionization Threshold

1998 · 4,617 citations

Bose-Einstein Condensation In A Gas Of Sodium Atoms

1995 · 4,545 citations

Role Of Repulsive Forces In Determining The Equilibrium Structure Of Simple Liquids

1971 · 4,492 citations

An Extended Hückel Theory. I. Hydrocarbons

1963 · 4,227 citations