Update on linear-response TDDFPT codes
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1 1/15 Update on linear-response TDDFPT codes Iurii Timrov SISSA Scuola Internazionale Superiore di Studi Avantazi, Trieste, Italy QUANTUM ESPRESSO developers meeting 14 January 2015
2 2/15 Outline 1. Absorption spectroscopy for finite systems: turbotddft code 2. Electron Energy Loss Spectroscopy for periodic solids: turboeels code 3. Inelastic Neutron Scattering in periodic solids
3 3/15 Outline 1. Absorption spectroscopy for finite systems: turbotddft code 2. Electron Energy Loss Spectroscopy for periodic solids: turboeels code 3. Inelastic Neutron Scattering in periodic solids
4 4/15 Developers of the turbotddft code Stefano Baroni ( present), coordinator. Ralph Gebauer ( present) Brent Walker ( ) Dario Rocca ( ) Baris Malcioglu ( ) Simon Binnie ( ) Xiaochuan Ge ( ) Iurii Timrov ( present) Tommaso Gorni ( present) The timing is approximate.
5 5/15 Structure of the turbotddft code turbotddft is the open-source code for a calculation of the absorption spectra of finite systems containing up to several hundreds of atoms. turbotddft is based on the Time-Dependent Density Functional Perturbation Theory (TDDFPT). There are two flavours of the turbotddft code: turbo_lanczos.x turbo_davidson.x Both codes give the same absorption spectrum but have their Pros and Cons (next slide). Both codes are residing in the same directory TDDFPT/src and are using many same routines in TDDFPT, PH, and PW.
6 Pros & Cons Liouville-Lanczos approach ( turbo_lanczos.x ) Solution method: Computes an absorption coefficient directly without computing eigenvalues of the Liouvillian, using the Lanczos recursion algorithm. Spectrum is computed at once in the large frequency range (only one Lanczos recursion is needed). No empty states (use of DFPT techniques) No large-matrix inversions (Lanczos recursion instead) Casida-Davidson approach ( turbo_davidson.x ) Solution method: Computes eigenvalues of the Liouvillian by diagonalizing it, and then computes the absorption coefficient from them. Many eigenvalues are required to compute spectrum in the large energy range. No empty states (use of DFPT techniques) Large-matrix diagonalization (Davidson-like solver) high RAM No information about individual electronic transitions Information about individual electronic transitions 6/15
7 7/15 Restrictions of the turbotddft code Linear-response regime. Use of only the Γ point (gamma_only) and supercells. k = 0 or many k points algorithm seems working well, but nobody have ever performed an extensive testing. It may be used at your own risk! Supports NC and US pseudopotentials. No PAW. Hybrid functional are supported, but only with NC PP s (S. Binnie). Adiabatic XC kernels only. Only unpolarized systems are allowed (nspin=1). Collinear (nspin=2) and noncollinear (noncolin=.true.) cases are not supported. No relativistic effects: spin-orbit coupling is not implemented. Parallelization: PWs, bands, task groups (only NC PP s, experimental). No OpenMP.
8 8/15 New features of the turbotddft code (I) What new was done during 2014? Implemented a subroutine (compute_d0psi_rs) which calculates ˆP c r ϕ v(r) in the real space. This can be used only for finite systems! This is need when hybrid functionals are used, because the usual trick with the commutator [Ĥ,ˆr] misses a contribution from the exact exchange potential. (X. Ge) Tried to implement [ ˆV EXX,ˆr] for hybrid functionals using 1) spherically truncated Coulomb potential, and 2) Martyna-Tuckerman partitioning of the Coulomb potential, but have not succeeded so far to agree with the real-space method mentioned above. (I. Timrov) Martyna-Tuckerman periodic-boundary correction for charged molecules is now supported. (I. Timrov) Recall: The supercell size must be at least two times larger than the molecule size!
9 9/15 New features of the turbotddft code (II) What new was done during 2014? turbotddft has been interfaced with the Environ module. (I. Timrov) I. Timrov, O. Andreussi, A. Biancardi, N. Marzari, S. Baroni, J. Chem. Phys. (2015), in press. poster What does it give? A possibility to compute optical absorption spectra of molecules in various solvents (e.g. water) using the revised self-consistent continuum solvation model of O. Andreussi et al. (JCP 136, (2012)). However, the Environ module is not publically distributed yet (coordinated by O. Andreussi). Ongoing work: Speeding up TDDFPT calculations with optimally reduced PW basis sets. (T. Gorni, I. Timrov, S. Baroni) poster
10 10/15 Outline 1. Absorption spectroscopy for finite systems: turbotddft code 2. Electron Energy Loss Spectroscopy for periodic solids: turboeels code 3. Inelastic Neutron Scattering in periodic solids
11 11/15 turboeels code (I) Developers: Iurii Timrov, Nathalie Vast, Ralph Gebauer, Stefano Baroni turboeels was created during I. Timrov s PhD thesis at the École Polytechnique (Paris) during , in strong collaboration with SISSA and ICTP. I. Timrov s PhD thesis: See also: I. Timrov, N. Vast, R. Gebauer, and S. Baroni, PRB 88, (2013). turboeels is not yet public. Is planned to be public during next months (will be re-implemented in the SVN version of Quantum ESPRESSO on I. Timrov, N. Vast, R. Gebauer, and S. Baroni, Comput. Phys. Commun., in preparation.
12 12/15 turboeels code (II) turboeels is the code for a calculation of the EELS (IXSS) spectra at q 0 of periodic solids, containing up to several hundreds of atoms in the unit cell. turboeels calculation of plasmons and single-particle excitations. turboeels is based on the Liouville-Lanczos approach to TDDFPT. turboeels resides in the directory TDDFPT/src, and is strongly linked to turbotddft, PH, and PW.
13 13/15 Restrictions of the turboeels code Linear-response regime. Uses general k points algorithm and allows finite transferred momenta (q 0). Supports NC and US pseudopotentials. No PAW. No hybrid functionals. Adiabatic XC kernels only. Unpolarized (nspin=1) and noncollinear (noncolin=.true.) cases are allowed. Collinear case (nspin=2) is not supported. Relatifictic effects: spin-orbit coupling is supported (only with NC PP s). Application to Bi: I. Timrov, N. Vast, R. Gebauer, and S. Baroni, in preparation. Symmetry is exploited (small group of q). Parallelization: PWs, k points. No OpenMP.
14 14/15 Outline 1. Absorption spectroscopy for finite systems: turbotddft code 2. Electron Energy Loss Spectroscopy for periodic solids: turboeels code 3. Inelastic Neutron Scattering in periodic solids
15 15/15 Magnons Developers: Tommaso Gorni, Iurii Timrov, Andrea Dal Corso, Ralph Gebauer, Stefano Baroni The project has been started recently. Aim: calculations of magnons (spin waves) at finite q, which can be observed in INS experiments. Use of the Liouville-Lanczos approach to TDDFPT. It must be extented to magnetic systems (no time-reversal symmetry). Noncollinear case (noncolin=.true.) +q and q perturbations must be treated simultaneously (not present in PH), or, equivalently, time-dependent Kohn-Sham equation and the complex-conjugate one must be solved simultaneously. Work in progress...
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