WFRF:(Ringholm A)
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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 04983naa a2200769 4500 | |
| 001 | oai:DiVA.org:kth-268434 | |
| 003 | SwePub | |
| 008 | 200429s2019 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-2684342 URI |
| 024 | 7 | a https://doi.org/10.1002/wcms.14572 DOI |
| 040 | a (SwePub)kth | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a ref2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Rinkevicius, Zilvinasu KTH,Teoretisk kemi och biologi4 aut0 (Swepub:kth)u1ad7nfi |
| 245 | 1 0 | a VeloxChem :b A Python-driven density-functional theory program for spectroscopy simulations in high-performance computing environments |
| 264 | c 2019-12-11 | |
| 264 | 1 | b Blackwell Publishing Inc.c 2019 |
| 338 | a print2 rdacarrier | |
| 500 | a QC 20200429 | |
| 520 | a 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. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 653 | a circular dichroism | |
| 653 | a density functional theory (DFT) | |
| 653 | a ECD | |
| 653 | a high-performance computing (HPC) | |
| 653 | a MPI | |
| 653 | a OpenMP | |
| 653 | a response theory | |
| 653 | a UV/vis | |
| 653 | a Application programming interfaces (API) | |
| 653 | a Cluster computing | |
| 653 | a Computation theory | |
| 653 | a Computational efficiency | |
| 653 | a Dichroism | |
| 653 | a Electronic structure | |
| 653 | a High level languages | |
| 653 | a Message passing | |
| 653 | a Object oriented programming | |
| 653 | a Open source software | |
| 653 | a Physical chemistry | |
| 653 | a Program processors | |
| 653 | a Quantum chemistry | |
| 653 | a Circular dichroism spectra | |
| 653 | a Electronic structure theory | |
| 653 | a High performance computing | |
| 653 | a High performance computing (HPC) | |
| 653 | a High-performance computing clusters | |
| 653 | a Density functional theory | |
| 700 | 1 | a Li, Xinu KTH,Parallelldatorcentrum, PDC4 aut0 (Swepub:kth)u1omz1ee |
| 700 | 1 | a Vahtras, Olavu KTH,SeRC - Swedish e-Science Research Centre4 aut0 (Swepub:kth)u1ueyhyh |
| 700 | 1 | a Ahmadzadeh, Karanu KTH,Teoretisk kemi och biologi4 aut0 (Swepub:kth)u1f3h5ev |
| 700 | 1 | a Brand, Manuelu KTH,Teoretisk kemi och biologi4 aut0 (Swepub:kth)u1p8g3mp |
| 700 | 1 | a Ringholm, Magnusu KTH,Teoretisk kemi och biologi4 aut0 (Swepub:kth)u1ivjqm5 |
| 700 | 1 | a List, N. H.4 aut |
| 700 | 1 | a Scheurer, M.4 aut |
| 700 | 1 | a Scott, M.4 aut |
| 700 | 1 | a Dreuw, A.4 aut |
| 700 | 1 | a Norman, Patricku KTH,Teoretisk kemi och biologi4 aut0 (Swepub:kth)u1c4e2k0 |
| 710 | 2 | a KTHb Teoretisk kemi och biologi4 org |
| 773 | 0 | t WIREs Computational Molecular Scienced : Blackwell Publishing Inc.x 1759-0876x 1759-0884 |
| 856 | 4 | u https://doi.org/10.1002/wcms.1457y Fulltext |
| 856 | 4 | u https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/wcms.1457 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-268434 |
| 856 | 4 8 | u https://doi.org/10.1002/wcms.1457 |
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