VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments
Abstract
An open-source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object-oriented program structure written in a Python/C++ layered fashion, VeloxChem enables time-efficient prototyping of novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to and beyond 500 second-row atoms (or some 10,000 contracted and in part diffuse Gaussian basis functions) can be routinely addressed. In addition, VeloxChem is equipped with a polarizable embedding scheme for the treatment of the classical electrostatic interactions with an environment that in turn is modeled by atomic site charges and polarizabilities. The underlying hybrid message passing interface (MPI)/open multiprocessing (OpenMP) parallelization scheme makes VeloxChem suitable for execution in high-performance computing cluster environments, showing even slightly beyond linear scaling for the Fock matrix construction with use of up to 16,384 central processing unit (CPU) cores. An efficient—with respect to convergence rate and overall computational cost—multifrequency/gradient complex linear response equation solver enables calculations not only of conventional spectra, such as visible/ultraviolet/X-ray electronic absorption and circular dichroism spectra, but also time-resolved linear response signals as due to ultra-short weak laser pulses.
- Authors:
-
- KTH Royal Inst. of Technology, Stockholm (Sweden); Kaunas Univ. of Technology (Lithuania)
- KTH Royal Inst. of Technology, Stockholm (Sweden)
- Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Ruprecht‐Karls Univ., Heidelberg (Germany)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1591634
- Grant/Contract Number:
- AC02-76SF00515; COSINE; 274918; 2018‐4343; VKR023371
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Wiley Interdisciplinary Reviews: Computational Molecular Science
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 5; Journal ID: ISSN 1759-0876
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 97 MATHEMATICS AND COMPUTING; circular dichroism; density functional theory (DFT); ECD; high‐performance computing (HPC); MPI; OpenMP; response theory; UV/vis
Citation Formats
Rinkevicius, Zilvinas, Li, Xin, Vahtras, Olav, Ahmadzadeh, Karan, Brand, Manuel, Ringholm, Magnus, List, Nanna Holmgaard, Scheurer, Maximilian, Scott, Mikael, Dreuw, Andreas, and Norman, Patrick. VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments. United States: N. p., 2019.
Web. doi:10.1002/wcms.1457.
Rinkevicius, Zilvinas, Li, Xin, Vahtras, Olav, Ahmadzadeh, Karan, Brand, Manuel, Ringholm, Magnus, List, Nanna Holmgaard, Scheurer, Maximilian, Scott, Mikael, Dreuw, Andreas, & Norman, Patrick. VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments. United States. doi:https://doi.org/10.1002/wcms.1457
Rinkevicius, Zilvinas, Li, Xin, Vahtras, Olav, Ahmadzadeh, Karan, Brand, Manuel, Ringholm, Magnus, List, Nanna Holmgaard, Scheurer, Maximilian, Scott, Mikael, Dreuw, Andreas, and Norman, Patrick. Wed .
"VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments". United States. doi:https://doi.org/10.1002/wcms.1457. https://www.osti.gov/servlets/purl/1591634.
@article{osti_1591634,
title = {VeloxChem: A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments},
author = {Rinkevicius, Zilvinas and Li, Xin and Vahtras, Olav and Ahmadzadeh, Karan and Brand, Manuel and Ringholm, Magnus and List, Nanna Holmgaard and Scheurer, Maximilian and Scott, Mikael and Dreuw, Andreas and Norman, Patrick},
abstractNote = {An open-source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theories. With an object-oriented program structure written in a Python/C++ layered fashion, VeloxChem enables time-efficient prototyping of novel scientific approaches without sacrificing computational efficiency, so that molecular systems involving up to and beyond 500 second-row atoms (or some 10,000 contracted and in part diffuse Gaussian basis functions) can be routinely addressed. In addition, VeloxChem is equipped with a polarizable embedding scheme for the treatment of the classical electrostatic interactions with an environment that in turn is modeled by atomic site charges and polarizabilities. The underlying hybrid message passing interface (MPI)/open multiprocessing (OpenMP) parallelization scheme makes VeloxChem suitable for execution in high-performance computing cluster environments, showing even slightly beyond linear scaling for the Fock matrix construction with use of up to 16,384 central processing unit (CPU) cores. An efficient—with respect to convergence rate and overall computational cost—multifrequency/gradient complex linear response equation solver enables calculations not only of conventional spectra, such as visible/ultraviolet/X-ray electronic absorption and circular dichroism spectra, but also time-resolved linear response signals as due to ultra-short weak laser pulses.},
doi = {10.1002/wcms.1457},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 5,
volume = 10,
place = {United States},
year = {2019},
month = {12}
}
Web of Science
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