Fast and accurate quantum Monte Carlo for molecular crystals
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F18%3A00506567" target="_blank" >RIV/61388955:_____/18:00506567 - isvavai.cz</a>
Alternative codes found
RIV/00216208:11320/18:10384680
Result on the web
<a href="http://hdl.handle.net/11104/0297798" target="_blank" >http://hdl.handle.net/11104/0297798</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1073/pnas.1715434115" target="_blank" >10.1073/pnas.1715434115</a>
Alternative languages
Result language
angličtina
Original language name
Fast and accurate quantum Monte Carlo for molecular crystals
Original language description
Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Proceedings of the National Academy of Sciences of the United States of America
ISSN
0027-8424
e-ISSN
—
Volume of the periodical
115
Issue of the periodical within the volume
8
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
1724-1729
UT code for WoS article
000425495000043
EID of the result in the Scopus database
2-s2.0-85041850216