Application of DFT

In this group: 207 papers · 38 members

Mendeley

Chemistry

Groups

Group activity

New updates

franch pyc added a document to this group

GROUND-STATE ENERGY OF THE ELECTRON GAS WITH THE MODIFIED COULOMB POTENTIAL 1/rp

12th October, 2012

Materials Science added a document to this group

Ab initio study of phase stability in doped TiO2

7th September, 2012

Materials Science added a document to this group

Ab initio study of phase stability in doped TiO2

29th August, 2012

franch pyc added documents to this group

Ground-state energy of the electron gas with the modified Coulomb potential 1 / r p in two dimensions

Parallel Efficiency and Parametric Optimization in CASTEP

6th March, 2012

Gleb Veryasov

Looking for postdoc related to computational chemistry

28th February, 2012

franch pyc do you mean that you are looking for postdoc slot ?

20th March

Gleb Veryasov Yes. Finishing after two years, but would like to know in advance where to go.

11th May

Gleb Veryasov Sorry for a long time delay with answer - am not really often in such networks.

11th May

franch pyc added documents to this group

Ground-state energy of the electron gas with the modified Coulomb potential 1 / r p in two dimensions

Parallel Efficiency and Parametric Optimization in CASTEP

GROUND-STATE ENERGY OF THE ELECTRON GAS WITH THE MODIFIED COULOMB POTENTIAL 1/rp

15th February, 2012

Andrey Tokarev added a document to this group

Challenges for Density Functional Theory

23rd December, 2011

Andrey Tokarev and franch pyc like this.

franch pyc added documents to this group

Mechanism of Li adsorption on carbon nanotube-fullerene hybrid system: a first-principles study.

Study of the interface between rhodium and carbon nanotubes.

Wall-selective chemical alteration of silicon nanotube molecular carriers.

Electronic and transport properties of nanotubes

Gas sensing with Au-decorated carbon nanotubes.

And 8 more

19th December, 2011

franch pyc added documents to this group

Ground state of the electron gas by a stochastic method

Towards a Kohn-Sham potential via the optimized effective-potential method

Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics.

Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues.

Finite basis set corrections to total energy pseudopotential calculations

And 42 more

12th December, 2011

franch pyc

What's on your mind?

9th December, 2011

franch pyc added a document to this group

Amorphous Cell

20th May, 2011

franch pyc added documents to this group

Density-Functional Theory for Time-Dependent Systems

Density-Functional Theory of Polar Insulators

Density-polarization functional theory of the response of a periodic insulating solid to an electric field

Density-Polarization-Functional Theory and Long-Range Correlation in Dielectrics.

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

And 52 more

11th February, 2011

franch pyc added documents to this group

Screening Percentages Based on Slater Effective Nuclear Charge as a Versatile Tool for Teaching Periodic Trends

Second-order k"p perturbation theory with Vanderbilt pseudopotentials and plane waves

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

Semiempirical Scf–Lcao–Mo Treatment of Thiophene, Furan, and Pyrrole

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

And 26 more

10th February, 2011

franch pyc added documents to this group

10 physical review letters 10 m

29 The Exchange-Correlation Potential in the Adiabatic-Connection Fluctuation-Dissipation Framework

A family of attenuated Coulomb operators

accurate and simple analytic representation of the elctron gas correlation energy

And 35 more

7th February, 2011

Created by franch pyc

7th February, 2011

About this group

Owned by franch pyc

Ph.D. Student

Materials Science

In this group, we discuss about the application of DFT. Welcome!

53 members

Follow this group

Join this group

Ask to join this group

Application of DFT

Group activity

About this group

Related groups

Sign up today - FREE

Start using Mendeley in seconds!