Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Rasch, Kevin"'
Autor:
Toher, Cormac, Oses, Corey, Hicks, David, Gossett, Eric, Rose, Frisco, Nath, Pinku, Usanmaz, Demet, Ford, Denise C., Perim, Eric, Calderon, Camilo E., Plata, Jose J., Lederer, Yoav, Jahnátek, Michal, Setyawan, Wahyu, Wang, Shidong, Xue, Junkai, Rasch, Kevin, Chepulskii, Roman V., Taylor, Richard H., Gomez, Geena, Shi, Harvey, Supka, Andrew R., Orabi, Rabih Al Rahal Al, Gopal, Priya, Cerasoli, Frank T., Liyanage, Laalitha, Wang, Haihang, Siloi, Ilaria, Agapito, Luis A., Nyshadham, Chandramouli, Hart, Gus L. W, Carrete, Jesús, Legrain, Fleur, Mingo, Natalio, Zurek, Eva, Isayev, Olexandr, Tropsha, Alexander, Sanvito, Stefano, Hanson, Robert M., Takeuchi, Ichiro, Mehl, Michael J., Kolmogorov, Aleksey N., Yang, Kesong, D'Amico, Pino, Calzolari, Arrigo, Costa, Marcio, De Gennaro, Riccardo, Nardelli, Marco Buongiorno, Fornari, Marco, Levy, Ohad, Curtarolo, Stefano
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational mater
Externí odkaz:
http://arxiv.org/abs/1712.00422
Autor:
Rasch, Kevin, Mitas, Lubos
Publikováno v:
Phys. Rev. B 92, 045122 (2015)
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to avoid any
Externí odkaz:
http://arxiv.org/abs/1502.07248
Autor:
Isayev, Olexandr, Fourches, Denis, Muratov, Eugene N., Oses, Corey, Rasch, Kevin, Tropscha, Alexander, Curtarolo, Stefano
As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information and derived-knowledge widens. We address the issue of scientific discovery in materials dat
Externí odkaz:
http://arxiv.org/abs/1412.4096
We elucidate the origin of large differences (two-fold or more) in the fixed-node errors between the first- vs second-row systems for single-configuration trial wave functions in quantum Monte Carlo calculations. This significant difference in the fi
Externí odkaz:
http://arxiv.org/abs/1310.2311
Publikováno v:
ACS Symposium Series, Volume 1094, pp 77-87, (2012)
We outline the basic notions of nodal hypersurface and domain averages for antisymmetric wave functions. We illustrate their properties and analyze the results for a few electron explicitly solvable cases and discuss possible further developments.
Externí odkaz:
http://arxiv.org/abs/1307.5567
Autor:
Rasch, Kevin, Mitas, Lubos
We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electron system done with a Hartree-Fock based trial wave function to calcul
Externí odkaz:
http://arxiv.org/abs/1107.3520
Autor:
Rasch, Kevin, Lipponen, Dennis
Olika navigeringstekniker är något som människan använder sig av dagligen. Det är och har varit en viktig del genom tiderna, i början handlade det om att kunna navigera till havs med hjälp av stjärnorna och idag har många människor i värld
Externí odkaz:
http://urn.kb.se/resolve?urn=urn:nbn:se:du-27999
Autor:
Rasch, Kevin, Lipponen, Dennis
Olika navigeringstekniker är något som människan använder sig av dagligen. Det är och har varit en viktig del genom tiderna, i början handlade det om att kunna navigera till havs med hjälp av stjärnorna och idag har många människor i värld
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::231fb029f112c1fe9697610b7337be0b
http://urn.kb.se/resolve?urn=urn:nbn:se:du-27999
http://urn.kb.se/resolve?urn=urn:nbn:se:du-27999
Publikováno v:
Journal of Chemical Physics; 1/28/2014, Vol. 140 Issue 4, p041102-1-041102-4, 4p, 1 Diagram, 3 Graphs
Autor:
Rasch, Kevin M.
Quantum Monte Carlo techniques stochastically evaluate integrals to solve the many-body Schrödinger equation. QMC algorithms scale favorably in the number of particles simulated and enjoy applicability to a wide range of quantum systems. Advances in
Externí odkaz:
http://pqdtopen.proquest.com/#viewpdf?dispub=3538537