Zobrazeno 1 - 10
of 54
pro vyhledávání: '"Dominika Zgid"'
Autor:
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan, John A. Gomez, Emanuel Gull, Sheng Guo, Carlos A. Jiménez-Hoyos, Tran Nguyen Lan, Jia Li, Fengjie Ma, Andrew J. Millis, Nikolay V. Prokof’ev, Ushnish Ray, Gustavo E. Scuseria, Sandro Sorella, Edwin M. Stoudenmire, Qiming Sun, Igor S. Tupitsyn, Steven R. White, Dominika Zgid, Shiwei Zhang
Publikováno v:
Physical Review X, Vol 11, Iss 2, p 029901 (2021)
Externí odkaz:
https://doaj.org/article/4aea40cead1341ba96199a325ef3f716
Autor:
Kiel T. Williams, Yuan Yao, Jia Li, Li Chen, Hao Shi, Mario Motta, Chunyao Niu, Ushnish Ray, Sheng Guo, Robert J. Anderson, Junhao Li, Lan Nguyen Tran, Chia-Nan Yeh, Bastien Mussard, Sandeep Sharma, Fabien Bruneval, Mark van Schilfgaarde, George H. Booth, Garnet Kin-Lic Chan, Shiwei Zhang, Emanuel Gull, Dominika Zgid, Andrew Millis, Cyrus J. Umrigar, Lucas K. Wagner
Publikováno v:
Physical Review X, Vol 10, Iss 1, p 011041 (2020)
A large collaboration carefully benchmarks 20 first-principles many-body electronic structure methods on a test set of seven transition metal atoms and their ions and monoxides. Good agreement is attained between three systematically converged method
Externí odkaz:
https://doaj.org/article/b2e5b35f6d5b456f9234d70b584607b6
Autor:
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan, John A. Gomez, Emanuel Gull, Sheng Guo, Carlos A. Jiménez-Hoyos, Tran Nguyen Lan, Jia Li, Fengjie Ma, Andrew J. Millis, Nikolay V. Prokof’ev, Ushnish Ray, Gustavo E. Scuseria, Sandro Sorella, Edwin M. Stoudenmire, Qiming Sun, Igor S. Tupitsyn, Steven R. White, Dominika Zgid, Shiwei Zhang
Publikováno v:
Physical Review X, Vol 7, Iss 3, p 031059 (2017)
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space limit and the
Externí odkaz:
https://doaj.org/article/9031b80aafb04ce08f0d23d907eb34c7
Autor:
Dominika Zgid, Emanuel Gull
Publikováno v:
New Journal of Physics, Vol 19, Iss 2, p 023047 (2017)
The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show that one of
Externí odkaz:
https://doaj.org/article/2a5c80c2de294e99a03ad8a12cfc9499
Publikováno v:
Journal of Chemical Theory and Computation. 17:7622-7631
We present a two-step procedure called the dynamical self-energy mapping (DSEM) that allows us to find a sparse Hamiltonian representation for molecular problems. In the first part of this procedure, the approximate self-energy of a molecular system
Publikováno v:
Physical Review B. 106
We present algorithmic and implementation details for the fully self-consistent finite-temperature $GW$ method in Gaussian Bloch orbitals for solids. Our implementation is based on the finite-temperature Green's function formalism in which all equati
Publikováno v:
Journal of Chemical Theory and Computation. 17:5611-5622
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may lead to signi
Publikováno v:
The European Physical Journal Special Topics. 230:1067-1071
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the phase-estimation algorith
Publikováno v:
The Journal of chemical physics. 156(9)
One-particle Green's functions obtained from the self-consistent solution of the Dyson equation can be employed in evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration techniques used i