Zobrazeno 1 - 10
of 88
pro vyhledávání: '"Stuart M. Rothstein"'
Quantum Monte Carlo assessment of density functionals for π-electron molecules: ethylene and bifuran
Publikováno v:
Molecular Physics. 117:2241-2250
We perform all-electron, pure-sampling quantum Monte Carlo (QMC) calculations on ethylene and bifuran molecules. The orbitals used for importance sampling with a single Slater determinant are gener...
The objective of this chapter is to introduce the reader to fixed-node quantum Monte Carlo methods for atoms and molecules. In the first instance we describe fixed-node diffusion Monte Carlo (FNDMC), followed by a discussion of a more versatile metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::88b5220178bac0bde13465323d42c720
https://doi.org/10.1016/b978-0-12-813651-5.00006-1
https://doi.org/10.1016/b978-0-12-813651-5.00006-1
Publikováno v:
Journal of Computational Science. 5:542-548
We calculate several ground-state electronic properties of LiH at its equilibrium geometry using the so-called “Bounce” version of quantum Monte Carlo. The importance sampling is performed with a single-determinant large (QZ4P) STO basis set. The
Autor:
Shigenori Tanaka, Pierre-Nicholas Roy, Lubos Mitas, Cody A. Melton, Michel Caffarel, Thomas Applencourt, Emmanuel Giner, Anthony Scemama, Norm M. Tubman, Yubo Yang, Sharon Hammes-Schiffer, David M. Ceperley, Yukiumi Kita, Masanori Tachikawa, Noureddine Absi, Philip E. Hoggan, Christoph Schulte, Arne Lüchow, Kevin Gasperich, Kenneth D. Jordan, Matúš Dubecký, Kenta Hongo, Ryo Maezono, Dmitri Iouchtchenko, Stuart M. Rothstein, Egor Ospadov
Autor:
Egor Ospadov, Stuart M. Rothstein
Publikováno v:
ACS Symposium Series ISBN: 9780841231795
ACS Symposium Series
ACS Symposium Series
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d41de2e58c04f3dfc0d4fe06c7b1b61c
https://doi.org/10.1021/bk-2016-1234.ch011
https://doi.org/10.1021/bk-2016-1234.ch011
Publikováno v:
Interdisciplinary Sciences: Computational Life Sciences. 3:1-16
Polyglutamine is a naturally occurring peptide found within several proteins in neuronal cells of the brain, and its aggregation has been implicated in several neurodegenerative diseases, including Huntington's disease. The resulting aggregates have
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 961:29-34
Reptation quantum Monte Carlo (RQMC) is a Markov chain and Metropolis-Hastings type algorithm. In this paper RQMC-variants are implemented for the ground-state of water molecule, whereby adjustments are made to the Metropolis decision to utilize the
Autor:
Miki Nakano, Shigenori Tanaka, Heather L. Gordon, Hirofumi Watanabe, Bryan M.B. Van Schouwen, Stuart M. Rothstein
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 944:12-20
We perform potential energy calculations on mutant polyglutamine peptides that were studied experimentally, and found to aggregate with varying efficiencies. Low-energy structures were generated for each peptide by simulated annealing molecular dynam
Publikováno v:
International Journal of Quantum Chemistry. 109:3229-3234
The reptation quantum Monte Carlo (RQMC) algorithm of Baroni and Moroni (Phys Rev Lett, 1999, 82, 4745) is a recent and promising development. In this approach, one generates a large number of reptiles: sets of electron configurations arising from co
Publikováno v:
Interdisciplinary Sciences: Computational Life Sciences. 1:21-29
Huntington's disease patients commonly have glutamine (Q) repeats longer than 37 residues in the Huntingtin protein. This unusual protein will misfold and aggregate to form insoluble amyloid-like fibrils. Although the determination of polyQ structure