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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Bibliographic Details
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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Description
Summary: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.
Bibliography:Funding information
H2020 Marie Skłodowska‐Curie Actions, Grant/Award Number: COSINE; Norges Forskningsråd, Grant/Award Number: 274918; Vetenskapsrådet, Grant/Award Number: 2018‐4343; Villum Fonden, Grant/Award Number: VKR023371; Swedish National Infrastructure for Computing (SNIC); Swedish e‐Science Research Centre (SeRC)
ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 14
AC02-76SF00515; COSINE; 274918; 2018‐4343; VKR023371
USDOE
ISSN:1759-0876
1759-0884
1759-0884
DOI:10.1002/wcms.1457