Density-Functional Theory

Density-Functional Theory

In this group: 131 papers · 4/5 members

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Chemistry

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gm makov added a document to this group

Accurate Semi-Empirical Formulae for the Energy Structure of Li I-like Spectra

2nd March

Eli Kraisler added documents to this group

Tuned Range-Separated Hybrids in Density Functional Theory

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory.

Analysis of optical activity in terms of bonds and lone-pairs: The exceptionally large optical rotation of norbornenone

Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles.

20th December, 2012

gm makov added documents to this group

Spin in density-functional theory

Ionization potentials for isoelectronic series

24th October, 2012

gm makov added a document to this group

Real-time real-space TD-DFT for atoms: Benchmark computations on a nonspherical logarithmic grid

3rd August, 2012

gm makov added a document to this group

Electronic structure of eka-lead (element 114) compared with lead

17th May, 2012

gm makov added a document to this group

The asymptotic decay of pair correlations in the path-integral quantum hard-sphere fluid

25th April, 2012

gm makov added a document to this group

Self-interaction correction to density-functional approximations for many-electron systems

14th April, 2012

Eli Kraisler added a document to this group

Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities

1st April, 2012

Eli Kraisler added documents to this group

Density functional theory: An introduction

Thermodynamics as an alternative foundation for zero-temperature density-functional theory and spin-density-functional theory

12th January, 2012

gm makov added documents to this group

Density functional theory: An introduction

Generalized Kohn-Sham Density-Functional Theory via Effective Action Formalism.

7th January, 2012

Eli Kraisler added documents to this group

Density-functional exchange correlation through coordinate scaling in adiabatic connection and correlation hole

Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms

Spin-density gradient expansion for the kinetic energy

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.

Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms

4th January, 2012

gm makov added a document to this group

Fourteen easy lessons in density functional theory

3rd January, 2012

Eli Kraisler added documents to this group

Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential

A fractional view of the exchange-correlation functional and derivative discontinuity in denisty-functional theory

Reply to ‘‘Comment on ‘Significance of the highest occupied Kohn-Sham eigenvalue’ ’’

Comment on “Functional derivative of the universal density functional in Fock space”

Density-functional theory of the energy gap

30th December, 2011

Eli Kraisler added a document to this group

Ensemble v-representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

23rd November, 2011

Eli Kraisler added documents to this group

Self-interaction correction to density-functional approximations for many-electron systems

Ground state of the electron gas by a stochastic method

Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

Quantal density-functional theory in the presence of a magnetic field

Self-consistent equations including exchange and correlation effects

1st November, 2011

gm makov added a document to this group

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

24th August, 2011

gm makov added documents to this group

Ionization Potentials for isoelectronic series

Communication: Ionization potentials in the limit of large atomic number.

Ensemble v-representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

16th August, 2011

gm makov added documents to this group

Construction of an optimal GGA functional for molecules and solids

Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities

15th August, 2011

gm makov added a document to this group

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

10th August, 2011

Eli Kraisler added a document to this group

Exchange potentials in density-functional theory

29th June, 2011

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About this group

Owned by Eli Kraisler

Ph.D. Student

Chemistry

This group aims to collect research works on time-independent density-functional theory (DFT). Emphasis is made on theoretical papers that tackle fundamental issues, but also on research that addresses application to a wide range of systems (as opposed to papers that concentrate on a specific material). The group is currently under construction. You are most welcome to become followers of the group, and invite your colleagues.

ab-initio density-functional theory DFT

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