turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville–Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute sele...
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| Vydáno v: | Computer physics communications Ročník 185; číslo 7; s. 2080 - 2089 |
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| Médium: | Journal Article |
| Jazyk: | angličtina |
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Elsevier B.V
01.07.2014
Elsevier |
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| ISSN: | 0010-4655, 1879-2944 |
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| Abstract | We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville–Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C21O11H21) molecule using the Gaussian 09 and turboTDDFT 1.0 codes.
Program title: turboTDDFT 2.0
Catalogue identifier: AEIX_v2_0
Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIX_v2_0.html
Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland
Licensing provisions: GNU General Public License, version 2
No. of lines in distributed program, including test data, etc.: 5995995
No. of bytes in distributed program, including test data, etc.: 122184812
Distribution format: tar.gz
Programming language: Fortran 95, MPI.
Computer: Any computer architecture.
Operating system: GNU/Linux, AIX, IRIX, Mac OS X, and other UNIX-like OS’s.
Classification: 16.2, 16.6, 7.7.
External routines:
turboTDDFT 2.0 is a tightly integrated component of the Quantum ESPRESSO distribution and requires the standard libraries linked by it: BLAS, LAPACK, FFTW, MPI.
Does the new version supercede the previous version?: Yes
Nature of problem:
Calculation of the optical absorption spectra of molecular systems.
Solution method:
Electronic excited states are addressed by linearized time-dependent density-functional theory within the plane-wave pseudo-potential method. The dynamical polarizability can be computed in terms of the resolvent of the Liouvillian super-operator, using a pseudo-Hermitian variant of the Lanczos recursion scheme. As an alternative, individual eigenvalues of the Liouvillian can be computed via a newly introduced variant of the Davidson method. In both cases, hybrid functionals can now be used.
Reasons for new version:
To implement new features.
Summary of revisions:
New features implemented: 1.Hybrid functionals.2.Pseudo-Hermitian Lanczos recursion algorithm.3.All-new Davidson-like solver for the Liouvillian eigenvalue equation (“Casida equation”).
Restrictions:
Spin-restricted formalism. Linear-response regime. Adiabatic XC kernels only. Hybrid functionals are only accessible using norm-conserving pseudo-potentials.
Unusual features:
No virtual orbitals are used, nor even calculated. Within the Lanczos method a single recursion gives access to the whole optical spectrum; when computing individual excitations using the Davidson method, interior eigenvalues can be easily targeted.
Additional comments:
!!! The distribution file for this program is over 121 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent.
Running time:
From a few minutes for small molecules on serial machines up to many hours on multiple processors for complex nanosystems with hundreds of atoms. |
|---|---|
| AbstractList | We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville–Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C21O11H21) molecule using the Gaussian 09 and turboTDDFT 1.0 codes.
Program title: turboTDDFT 2.0
Catalogue identifier: AEIX_v2_0
Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIX_v2_0.html
Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland
Licensing provisions: GNU General Public License, version 2
No. of lines in distributed program, including test data, etc.: 5995995
No. of bytes in distributed program, including test data, etc.: 122184812
Distribution format: tar.gz
Programming language: Fortran 95, MPI.
Computer: Any computer architecture.
Operating system: GNU/Linux, AIX, IRIX, Mac OS X, and other UNIX-like OS’s.
Classification: 16.2, 16.6, 7.7.
External routines:
turboTDDFT 2.0 is a tightly integrated component of the Quantum ESPRESSO distribution and requires the standard libraries linked by it: BLAS, LAPACK, FFTW, MPI.
Does the new version supercede the previous version?: Yes
Nature of problem:
Calculation of the optical absorption spectra of molecular systems.
Solution method:
Electronic excited states are addressed by linearized time-dependent density-functional theory within the plane-wave pseudo-potential method. The dynamical polarizability can be computed in terms of the resolvent of the Liouvillian super-operator, using a pseudo-Hermitian variant of the Lanczos recursion scheme. As an alternative, individual eigenvalues of the Liouvillian can be computed via a newly introduced variant of the Davidson method. In both cases, hybrid functionals can now be used.
Reasons for new version:
To implement new features.
Summary of revisions:
New features implemented: 1.Hybrid functionals.2.Pseudo-Hermitian Lanczos recursion algorithm.3.All-new Davidson-like solver for the Liouvillian eigenvalue equation (“Casida equation”).
Restrictions:
Spin-restricted formalism. Linear-response regime. Adiabatic XC kernels only. Hybrid functionals are only accessible using norm-conserving pseudo-potentials.
Unusual features:
No virtual orbitals are used, nor even calculated. Within the Lanczos method a single recursion gives access to the whole optical spectrum; when computing individual excitations using the Davidson method, interior eigenvalues can be easily targeted.
Additional comments:
!!! The distribution file for this program is over 121 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent.
Running time:
From a few minutes for small molecules on serial machines up to many hours on multiple processors for complex nanosystems with hundreds of atoms. We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C21O11H21) molecule using the Gaussian 09 and turboTDDFT 1.0 codes... We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C21O11H21) molecule using the Gaussian 09 and turboTDDFT 1.0 codes. Program summary Program title: turboTDDFT 2.0 Catalogue identifier: AEIX_v2_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEIX_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 2 No. of lines in distributed program, including test data, etc.: 5995995 No. of bytes in distributed program, including test data, etc.: 122184812 Distribution format: tar.gz Programming language: Fortran 95, MPI. Computer: Any computer architecture. Operating system: GNU/Linux, AIX, IRIX, Mac OS X, and other UNIX-like OS's. Classification: 16.2, 16.6, 7.7. External routines: turboTDDFT 2.0 is a tightly integrated component of the Quantum ESPRESSO distribution and requires the standard libraries linked by it: BLAS, LAPACK, FFTW, MPI. Does the new version supercede the previous version?: Yes Nature of problem: Calculation of the optical absorption spectra of molecular systems. Solution method: Electronic excited states are addressed by linearized time-dependent density-functional theory within the plane-wave pseudo-potential method. The dynamical polarizability can be computed in terms of the resolvent of the Liouvillian super-operator, using a pseudo-Hermitian variant of the Lanczos recursion scheme. As an alternative, individual eigenvalues of the Liouvillian can be computed via a newly introduced variant of the Davidson method. In both cases, hybrid functionals can now be used. Reasons for new version: To implement new features. Summary of revisions: New features implemented: Hybrid functionals. Pseudo-Hermitian Lanczos recursion algorithm. All-new Davidson-like solver for the Liouvillian eigenvalue equation ("Casida equation"). Restrictions: Spin-restricted formalism. Linear-response regime. Adiabatic XC kernels only. Hybrid functionals are only accessible using norm-conserving pseudo-potentials. Unusual features: No virtual orbitals are used, nor even calculated. Within the Lanczos method a single recursion gives access to the whole optical spectrum; when computing individual excitations using the Davidson method, interior eigenvalues can be easily targeted. Additional comments: !!! The distribution file for this program is over 121 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: From a few minutes for small molecules on serial machines up to many hours on multiple processors for complex nanosystems with hundreds of atoms. |
| Author | Baroni, Stefano Ge, Xiaochuan Rocca, Dario Binnie, Simon J. Gebauer, Ralph |
| Author_xml | – sequence: 1 givenname: Xiaochuan surname: Ge fullname: Ge, Xiaochuan organization: SISSA–Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy – sequence: 2 givenname: Simon J. surname: Binnie fullname: Binnie, Simon J. organization: SISSA–Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy – sequence: 3 givenname: Dario surname: Rocca fullname: Rocca, Dario organization: Université de Lorraine, CRM2, UMR 7036, Institut Jean Barriol, 54506 Vandoeuvre-lès-Nancy, France – sequence: 4 givenname: Ralph surname: Gebauer fullname: Gebauer, Ralph organization: ICTP–The Abdus Salam International Centre for Theoretical Physics, Trieste, Italy – sequence: 5 givenname: Stefano surname: Baroni fullname: Baroni, Stefano email: baroni@sissa.it organization: SISSA–Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy |
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| Cites_doi | 10.1063/1.3494540 10.1103/PhysRevLett.77.3865 10.1016/0029-5582(60)90048-1 10.1103/PhysRevB.85.045116 10.1063/1.3068658 10.1016/S0009-2614(99)01149-5 10.1063/1.2786999 10.1063/1.464304 10.1063/1.3326226 10.1103/PhysRevLett.96.113001 10.1016/j.cpc.2011.04.020 10.1103/RevModPhys.74.601 10.1063/1.1540109 10.1016/0021-9991(75)90065-0 10.1063/1.1489072 10.1063/1.1590951 10.1103/PhysRevB.87.205110 10.1103/PhysRevLett.52.997 10.1016/j.commatsci.2011.02.021 10.1063/1.2899649 10.1021/cr200107z 10.1063/1.1418246 10.1016/0021-9991(82)90104-8 10.1103/RevModPhys.73.515 10.1103/PhysRevLett.58.1861 10.1103/RevModPhys.36.844 10.1063/1.477483 10.1063/1.478522 |
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| Keywords | Davidson diagonalization Hybrid functionals Lanczos recursion Pseudo-Hermitian matrix TDDFT |
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| References | Giannozzi, Baroni (br000040) 2009; 21 Grüning, Marini, Gonze (br000085) 2011; 50 Baroni, de Gironcoli, Dal Corso, Giannozzi (br000100) 2001; 73 Hutter (br000140) 2003; 118 Hirata, Head-Gordon (br000150) 1999; 314 Becke (br000070) 1993; 98 Baroni, Giannozzi, Testa (br000095) 1987; 58 The pseudopotentials adopted in these benchmarks are Walker, Saitta, Gebauer, Baroni (br000015) 2006; 128 Tretiak, Isborn, Niklasson, Challacombe (br000145) 2009; 130 and Walker, Gebauer (br000165) 2007; 127 Baroni, Gebauer, Malcıoğlu, Saad, Umari, Xian (br000025) 2010; 22 S. Baroni, R. Gebauer, Ref. Dreuw, Weisman, Head-Gordon (br000050) 2003; 119 Rocca, Lu, Galli (br000055) 2010; 133 McLachlan, Ball (br000075) 1964; 36 Adamo, Barone (br000115) 1999; 110 Thouless (br000125) 1960; 21 Cohen, Mori-Sánchez, Yang (br000045) 2012; 112 Onida, Reining, Rubio (br000065) 2002; 74 Stratmann, Scuseria, Frisch (br000175) 1998; 109 Perdew, Burke, Ernzerhof (br000160) 1996; 77 (br000010) 2012; vol. 837 Mostafazadeh (br000130) 2002; 43 ) Malcıoğlu, Gebauer, Rocca, Baroni (br000035) 2011; 182 , Rocca, Ping, Gebauer, Galli (br000080) 2012; 85 Marsili, Umari (br000110) 2013; 87 Ghosh, Gebauer (br000060) 2010; 132 for H, C, and O atoms using the PBE (PBE0) functional. Golub, Loan (br000105) 1996 Mostafazadeh (br000135) 2002; 43 Perdew, Burke, Ernzerhof (br000120) 1996; 77 Rettrup (br000155) 1982; 45 Davidson (br000090) 1975; 17 Runge, Gross (br000005) 1984; 52 Rocca, Gebauer, Saad, Baroni (br000020) 2008; 128 pp. 375–390 (Chapter 19). Hirata (10.1016/j.cpc.2014.03.005_br000150) 1999; 314 Dreuw (10.1016/j.cpc.2014.03.005_br000050) 2003; 119 Ghosh (10.1016/j.cpc.2014.03.005_br000060) 2010; 132 Becke (10.1016/j.cpc.2014.03.005_br000070) 1993; 98 Adamo (10.1016/j.cpc.2014.03.005_br000115) 1999; 110 Perdew (10.1016/j.cpc.2014.03.005_br000120) 1996; 77 Baroni (10.1016/j.cpc.2014.03.005_br000025) 2010; 22 Walker (10.1016/j.cpc.2014.03.005_br000015) 2006; 128 Onida (10.1016/j.cpc.2014.03.005_br000065) 2002; 74 Baroni (10.1016/j.cpc.2014.03.005_br000100) 2001; 73 (10.1016/j.cpc.2014.03.005_br000010) 2012; vol. 837 Rocca (10.1016/j.cpc.2014.03.005_br000080) 2012; 85 Rettrup (10.1016/j.cpc.2014.03.005_br000155) 1982; 45 Malcıoğlu (10.1016/j.cpc.2014.03.005_br000035) 2011; 182 Davidson (10.1016/j.cpc.2014.03.005_br000090) 1975; 17 Hutter (10.1016/j.cpc.2014.03.005_br000140) 2003; 118 Perdew (10.1016/j.cpc.2014.03.005_br000160) 1996; 77 Rocca (10.1016/j.cpc.2014.03.005_br000020) 2008; 128 Rocca (10.1016/j.cpc.2014.03.005_br000055) 2010; 133 Cohen (10.1016/j.cpc.2014.03.005_br000045) 2012; 112 Mostafazadeh (10.1016/j.cpc.2014.03.005_br000130) 2002; 43 Grüning (10.1016/j.cpc.2014.03.005_br000085) 2011; 50 Mostafazadeh (10.1016/j.cpc.2014.03.005_br000135) 2002; 43 Walker (10.1016/j.cpc.2014.03.005_br000165) 2007; 127 Baroni (10.1016/j.cpc.2014.03.005_br000095) 1987; 58 Golub (10.1016/j.cpc.2014.03.005_br000105) 1996 Stratmann (10.1016/j.cpc.2014.03.005_br000175) 1998; 109 10.1016/j.cpc.2014.03.005_br000030 Giannozzi (10.1016/j.cpc.2014.03.005_br000040) 2009; 21 10.1016/j.cpc.2014.03.005_br000170 Runge (10.1016/j.cpc.2014.03.005_br000005) 1984; 52 Marsili (10.1016/j.cpc.2014.03.005_br000110) 2013; 87 McLachlan (10.1016/j.cpc.2014.03.005_br000075) 1964; 36 Thouless (10.1016/j.cpc.2014.03.005_br000125) 1960; 21 Tretiak (10.1016/j.cpc.2014.03.005_br000145) 2009; 130 |
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| Snippet | We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the... We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the... |
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| SubjectTerms | Algorithms Chemical Sciences Computation Cristallography Davidson diagonalization Eigenvalues Functionals Hybrid functionals Lanczos recursion Mathematical analysis Perturbation theory Pseudo-Hermitian matrix Recursion Summaries TDDFT |
| Title | turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory |
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