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

Journal Article · · Wiley Interdisciplinary Reviews: Computational Molecular Science
DOI:https://doi.org/10.1002/wcms.1457· OSTI ID:1591634
 [1];  [2];  [2];  [2]; ORCiD logo [2];  [2];  [3];  [4];  [4];  [4]; ORCiD logo [2]
  1. KTH Royal Inst. of Technology, Stockholm (Sweden); Kaunas Univ. of Technology (Lithuania)
  2. KTH Royal Inst. of Technology, Stockholm (Sweden)
  3. Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  4. Ruprecht‐Karls Univ., Heidelberg (Germany)
+ Show Author Affiliations

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.

Research Organization:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-76SF00515; COSINE; 274918; 2018‐4343; VKR023371
OSTI ID:
1591634
Journal Information:
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 10, Issue 5; ISSN 1759-0876
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 21 works
Citation information provided by
Web of Science

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97 MATHEMATICS AND COMPUTING
circular dichroism
density functional theory (DFT)
ECD
high‐performance computing (HPC)
MPI
OpenMP
response theory
UV/vis