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Sökning: WFRF:(Ringholm A) > (2015-2019) > VeloxChem :

  • Rinkevicius, ZilvinasKTH,Teoretisk kemi och biologi (författare)

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

  • Artikel/kapitelEngelska2019

Förlag, utgivningsår, omfång ...

  • 2019-12-11
  • Blackwell Publishing Inc.2019
  • printrdacarrier

Nummerbeteckningar

  • LIBRIS-ID:oai:DiVA.org:kth-268434
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-268434URI
  • https://doi.org/10.1002/wcms.1457DOI

Kompletterande språkuppgifter

  • Språk:engelska
  • Sammanfattning på:engelska

Ingår i deldatabas

Klassifikation

  • Ämneskategori:ref swepub-contenttype
  • Ämneskategori:art swepub-publicationtype

Anmärkningar

  • QC 20200429
  • 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.

Ämnesord och genrebeteckningar

  • NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
  • NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
  • circular dichroism
  • density functional theory (DFT)
  • ECD
  • high-performance computing (HPC)
  • MPI
  • OpenMP
  • response theory
  • UV/vis
  • Application programming interfaces (API)
  • Cluster computing
  • Computation theory
  • Computational efficiency
  • Dichroism
  • Electronic structure
  • High level languages
  • Message passing
  • Object oriented programming
  • Open source software
  • Physical chemistry
  • Program processors
  • Quantum chemistry
  • Circular dichroism spectra
  • Electronic structure theory
  • High performance computing
  • High performance computing (HPC)
  • High-performance computing clusters
  • Density functional theory

Biuppslag (personer, institutioner, konferenser, titlar ...)

  • Li, XinKTH,Parallelldatorcentrum, PDC(Swepub:kth)u1omz1ee (författare)
  • Vahtras, OlavKTH,SeRC - Swedish e-Science Research Centre(Swepub:kth)u1ueyhyh (författare)
  • Ahmadzadeh, KaranKTH,Teoretisk kemi och biologi(Swepub:kth)u1f3h5ev (författare)
  • Brand, ManuelKTH,Teoretisk kemi och biologi(Swepub:kth)u1p8g3mp (författare)
  • Ringholm, MagnusKTH,Teoretisk kemi och biologi(Swepub:kth)u1ivjqm5 (författare)
  • List, N. H. (författare)
  • Scheurer, M. (författare)
  • Scott, M. (författare)
  • Dreuw, A. (författare)
  • Norman, PatrickKTH,Teoretisk kemi och biologi(Swepub:kth)u1c4e2k0 (författare)
  • KTHTeoretisk kemi och biologi (creator_code:org_t)

Sammanhörande titlar

  • Ingår i:Wiley Interdisciplinary Reviews. Computational Molecular Science: Blackwell Publishing Inc.1759-08761759-0884

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