VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments

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...

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Published in:	Wiley interdisciplinary reviews. Computational molecular science Vol. 10; no. 5; pp. e1457 - n/a
Main Authors:	Rinkevicius, Zilvinas, Li, Xin, Vahtras, Olav, Ahmadzadeh, Karan, Brand, Manuel, Ringholm, Magnus, List, Nanna Holmgaard, Scheurer, Maximilian, Scott, Mikael, Dreuw, Andreas, Norman, Patrick
Format:	Journal Article
Language:	English
Published:	Hoboken, USA Wiley Periodicals, Inc 01.09.2020 Wiley Subscription Services, Inc Wiley
Subjects:	Analytical methods Application programming interfaces (API) Basis functions Central processing units Circular dichroism Circular dichroism spectra Cluster computing Computation theory Computational efficiency Computer applications Computer simulation Computing costs CPUs Density Density functional theory density functional theory (DFT) Dichroism Diffusion ECD Electronic structure Electronic structure theory Electrostatic properties Embedding Functionals High level languages High performance computing High-performance computing clusters high‐performance computing (HPC) Lasers Mathematical analysis MATHEMATICS AND COMPUTING Matrix methods Message passing MPI Multiprocessing Object oriented programming Open source software OpenMP Parallel processing Physical chemistry Program processors Prototyping Quantum chemistry Response functions response theory Scaling Source programs Spectra Spectroscopy Theories Theory Ultraviolet spectra UV/vis
ISSN:	1759-0876, 1759-0884, 1759-0884
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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. VeloxChem distributed under the GNU Lesser General Public License version 2.1 (LGPLv2.1) license and made available for download from the homepage https://veloxchem.org. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Density Functional Theory Theoretical and Physical Chemistry > Spectroscopy With a high degree of code vectorization and parallelization, the VeloxChem program provides a powerful tool to calculate absorptive and dispersive parts of real and complex linear response functions at the level of Kohn–Sham density functional theory, also allowing for a treatment of ultra‐short light pulses.
AbstractList	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. VeloxChem distributed under the GNU Lesser General Public License version 2.1 (LGPLv2.1) license and made available for download from the homepage https://veloxchem.org.This article is categorized under:Software > Quantum ChemistryElectronic Structure Theory > Density Functional TheoryTheoretical and Physical Chemistry > Spectroscopy 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. VeloxChem distributed under the GNU Lesser General Public License version 2.1 (LGPLv2.1) license and made available for download from the homepage https://veloxchem.org . This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Density Functional Theory Theoretical and Physical Chemistry > Spectroscopy 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. 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. VeloxChem distributed under the GNU Lesser General Public License version 2.1 (LGPLv2.1) license and made available for download from the homepage https://veloxchem.org. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Density Functional Theory Theoretical and Physical Chemistry > Spectroscopy With a high degree of code vectorization and parallelization, the VeloxChem program provides a powerful tool to calculate absorptive and dispersive parts of real and complex linear response functions at the level of Kohn–Sham density functional theory, also allowing for a treatment of ultra‐short light pulses. 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. VeloxChem distributed under the GNU Lesser General Public License version 2.1 (LGPLv2.1) license and made available for download from the homepage https://veloxchem.org. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Density Functional Theory Theoretical and Physical Chemistry > Spectroscopy.
Author	Ahmadzadeh, Karan Scheurer, Maximilian Brand, Manuel Ringholm, Magnus Rinkevicius, Zilvinas Dreuw, Andreas Norman, Patrick Scott, Mikael Vahtras, Olav Li, Xin List, Nanna Holmgaard
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Snippet	An open‐source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of... An open-source program named VeloxChem has been developed for the calculation of electronic real and complex linear response functions at the levels of...
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SubjectTerms	Analytical methods Application programming interfaces (API) Basis functions Central processing units Circular dichroism Circular dichroism spectra Cluster computing Computation theory Computational efficiency Computer applications Computer simulation Computing costs CPUs Density Density functional theory density functional theory (DFT) Dichroism Diffusion ECD Electronic structure Electronic structure theory Electrostatic properties Embedding Functionals High level languages High performance computing High-performance computing clusters high‐performance computing (HPC) Lasers Mathematical analysis MATHEMATICS AND COMPUTING Matrix methods Message passing MPI Multiprocessing Object oriented programming Open source software OpenMP Parallel processing Physical chemistry Program processors Prototyping Quantum chemistry Response functions response theory Scaling Source programs Spectra Spectroscopy Theories Theory Ultraviolet spectra UV/vis
Title	VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance computing environments
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