Zobrazeno 1 - 8
of 8
pro vyhledávání: '"René Petz"'
Publikováno v:
Zeitschrift für Naturforschung A. 69:279-286
Most methods of quantum chemistry calculate total energies rather than directly the energy differences that are of interest to chemists. In the case of statistical methods like quantum Monte Carlo the statistical errors in the absolute values need to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dae9233fbde23662cd6eec2c41697d1f
https://doi.org/10.5560/zna.2014-0002
https://doi.org/10.5560/zna.2014-0002
Autor:
René Petz, Arne Lüchow
Publikováno v:
Journal of Computational Chemistry. 32:2619-2626
A new partitioning scheme for the electron density of a many-electron wavefunction into single electron densities is proposed. These densities are based on the most probable arrangement of the electrons in an atom or molecule. Therefore, they contain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53cfeeb1abd8ec03673d11b9fa978cc6
https://doi.org/10.1002/jcc.21841
https://doi.org/10.1002/jcc.21841
Autor:
Shigenori Tanaka, Stuart M. Rothstein, William A. Lester, James B. Anderson, Jaron T. Krogel, David M. Ceperley, Akira Nakayama, Tetsuya Taketsugu, Norm M. Tubman, Jonathan L. DuBois, Berni J. Alder, Peter Reinhardt, Julien Toulouse, Roland Assaraf, C. J. Umrigar, Philip E. Hoggan, Arne Lüchow, René Petz, Shuming Hu, Kevin Rasch, Lubos Mitas, Kenta Hongo, Ryo Maezono, Mark A. Watson, Toshiaki Iitaka, Alán Aspuru-Guzik, A. Ambrosetti, F. Pederiva, E. Lipparini, L. Mitas, S. A. Alexander, Sumita Datta, R. L. Coldwell, Anne B. McCoy, Charlotte E. Hinkle, Andrew S. Petit, Yukiumi Kita, Masanori Tachikawa, Shinichi Miura, Takatoshi Fujita, Masa-Aki Kusa, Takayuki Fujiwara, Yuji Mochizuki, D. Yu. Zubarev, W. A. Lester
Autor:
Arne Lüchow, René Petz
Publikováno v:
ACS Symposium Series ISBN: 9780841227507
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::44882ab91d452c124978ff0defa76323
https://doi.org/10.1021/bk-2012-1094.ch006
https://doi.org/10.1021/bk-2012-1094.ch006
Autor:
Arne Lüchow, René Petz
Publikováno v:
Chemphyschem : a European journal of chemical physics and physical chemistry. 12(10)
The diatomic transition metal sulfides ScS to FeS are investigated by means of diffusion quantum Monte Carlo (DMC). New soft pseudopotentials are compared to the standard Stuttgart pseudopotentials in terms of efficiency. The DMC results obtained for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d622d16a9ed292524c020b6290755e49
https://pubmed.ncbi.nlm.nih.gov/21370377
https://pubmed.ncbi.nlm.nih.gov/21370377
Autor:
René Petz, Arne Lüchow
Quantum Monte Carlo is a term denoting several methods that solve quantum mechanical many-body-problems with Monte Carlo methods. In this paper, we focus on quantum Monte Carlo methods (QMC) for the electronic structure of atoms and molecules. The ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::568737214e3e6badf60a97c1c669aeff
https://doi.org/10.1039/9781849730884-00237
https://doi.org/10.1039/9781849730884-00237
Publikováno v:
Progress in Physical Chemistry Volume 3 ISBN: 9783486598278
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e15af146bfbd244908239ebd6ea5c5aa
https://doi.org/10.1524/9783486711639.53
https://doi.org/10.1524/9783486711639.53
Publikováno v:
The Journal of chemical physics. 126(14)
The fixed-node variant of the diffusion quantum Monte Carlo method (FN-DMC) is capable of obtaining the exact eigenvalues (albeit numerically with statistical error) of a many-electron Hamilton operator, provided that the nodal hypersurface of the ex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::31654370913b6619e15f05bd43629591
https://pubmed.ncbi.nlm.nih.gov/17444704
https://pubmed.ncbi.nlm.nih.gov/17444704