PHY-603 :

Advanced
Condensed Matter
Physics
QUANTUM
Espresso

Gaushiya Shaikh
 Quantum espresso(GNU General Public License)
Source : http://www.quantum-espresso.org/

ESPRESSO = opEn Source Package for Research in Electronic Structure,

Simulation and Optimization.
1st version – 15/06/2001→pw.1.0.0
latest version- 09/04/2019→qe-6.4.1
fortran-90 ,fortran-77,C
 first-principles code.

 full ab initio package implementing electronic structure and energy

calculations, linear response methods.

 It’s Work on the DFT.

  Which properties we can investigate using QE?
 Structural properties
 Electronic properties
 Thermo physical properties
 Vibration properties
 Magnetic properties
 Optical properties

Which packages in QE:-

 PWscf (plane wave self consistent field)→ total energy
calculations → NC-PP and US-PP.
 Molecular Dynamics Codes →1. CPMD (car-perinello)
2. FPMD (first principal)

 Pwneb, PHonon,
postproc,Pwcond,GWL,XSPECTRA,TDDFPT,EPW.
 PWscf can currently perform the
following kinds of calculations(Code):
 Ground-state energy and one-electron (Kohn-Sham) orbitals , atomic forces , structural
optimization.
 Molecular dynamics on the ground-state Born-Oppenheimer surface.
 Nudged Elastic Band (NEB) and Fourier String Method Dynamics (SMD) for energy
barriers and reaction paths.
 Phonon frequencies and eigenvectors at a generic wave vector, using DFPT.
 Effective charges and Dielectric tensors.
 Electron-phonon interaction coefficients for metals.
 Inter atomic force constants in real space.
 Third-order an harmonic phonon lifetimes.
 Infrared and Raman cross section.
 Macroscopic polarization via Berry Phase.
 CP can currently perform the following kinds of
calculations:
 Car- Parrinello molecular dynamics simulation.

 Geometry optimization by damped dynamics.

 Constant-temperature simulation with Nose thermostats (including Nose - Hoover

chains for each atom).

 Variable-cell ( Parrinello – Rahman) dynamics.

 Nudged Elastic Band (NEB) for energy barriers and reaction paths.

 String Method Dynamics (in real space).

 Dynamics with wannier functions and under Finite electric Fields.

 Basic Theory:
 Schrodinger equation, ĤΨ = EΨ

 Hamiltonian of the many ion & many electron system→ includes the K.E of n
electrons →interact with external PP of N-ions and N-electrons

 Two approximation :
(1) HF(Hartree-Fock)→ determine wave function & energy of quantum many
body system in a stationary state. Like fermions, bosons→ Fermionic nature of
electrons to the Hartree - Fock method give rise to an effective potential called
exchange interaction. Due to correlation effect is neglected in HF method,
theoretical results are largely deviated from experimental.
(2)DFT(Density Functional Theory)→ The core elements of DFT are the
Hohenberg-Kohn theorems and the Kohn-Sham equations→ proposed that all
ground state properties are determined by the ground state density.
 Flowchart of PWscf:
 Pseudopotential(pp)
 Two types of Pseudopotential:
[1] LOCAL DENSITY APPROXIMATION (LDA)
[2] GENERALIZED GRADIENT APPROXIMATION (GGA)

 Exchange functional:

Functional Type
Dirac-slater LDA

Von Barth-hedin LDA

Becke GGA

Perdew-wang GGA

Perdew-burke-Enzerhof GGA
LIST OF Correlation functional:

Functionals Type
Perdew-zunger LDA
Von Barth-hedin LDA
Perdew-wang LDA
Vosko-Wilk-Nusair LDA
Perdew GGA
Lee-Yang-parr GGA
THANK YOU