Zobrazeno 1 - 10
of 79
pro vyhledávání: '"Bulik, Ireneusz W."'
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density functional. Howe
Externí odkaz:
http://arxiv.org/abs/1609.04839
Autor:
Garza, Alejandro J., Bulik, Ireneusz W., Alencar, Ana G. Sousa, Sun, Jianwei, Perdew, John P., Scuseria, Gustavo E.
Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static correlation is present, but neglect substantial amounts of dynamic corr
Externí odkaz:
http://arxiv.org/abs/1509.03251
Autor:
LeBlanc, J. P. F., Antipov, Andrey E., Becca, Federico, Bulik, Ireneusz W., Chan, Garnet Kin-Lic, Chung, Chia-Min, Deng, Youjin, Ferrero, Michel, Henderson, Thomas M., Jiménez-Hoyos, Carlos A., Kozik, E., Liu, Xuan-Wen, Millis, Andrew J., Prokof'ev, N. V., Qin, Mingpu, Scuseria, Gustavo E., Shi, Hao, Svistunov, B. V., Tocchio, Luca F., Tupitsyn, I. S., White, Steven R., Zhang, Shiwei, Zheng, Bo-Xiao, Zhu, Zhenyue, Gull, Emanuel
Publikováno v:
Phys. Rev. X 5, 041041 (2015)
Numerical results for ground state and excited state properties (energies, double occupancies, and Matsubara-axis self energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment
Externí odkaz:
http://arxiv.org/abs/1505.02290
Publikováno v:
J. Chem. Theory Comput. 11, 3171 (2015)
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is generally
Externí odkaz:
http://arxiv.org/abs/1505.01894
Publikováno v:
J. Chem. Phys. 142, 214116 (2015)
The accurate and efficient description of strongly correlated systems remains an important challenge for computational methods. Doubly occupied configuration interaction (DOCI), in which all electrons are paired and no correlations which break these
Externí odkaz:
http://arxiv.org/abs/1503.04878
Publikováno v:
J. Chem. Phys. 141, 244104 (2014)
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such ca
Externí odkaz:
http://arxiv.org/abs/1410.6529
Publikováno v:
J. Chem. Phys. 141, 054113 (2014)
Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work, the formalis
Externí odkaz:
http://arxiv.org/abs/1406.2034
Autor:
Cui, Yao, Bulik, Ireneusz W., Jimenez-Hoyos, Carlos A., Henderson, Thomas, Scuseria, Gustavo E.
We study the spectra of the molecular orbital Hessian (stability matrix) and random-phase approximation Hamiltonian of broken-symmetry Hartree-Fock solutions, focusing on zero eigenvalue modes. After all negative eigenvalues are removed from the Hess
Externí odkaz:
http://arxiv.org/abs/1310.0942
Several variants of the recently proposed Density Matrix Embedding Theory (DMET) [G. Knizia and G. K-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)] are formulated and tested. We show that spin symmetry breaking of the lattice mean-field allows precise
Externí odkaz:
http://arxiv.org/abs/1310.0051
We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations. The relationship between RPA and CCD is best understood within a Bogoliubov qu
Externí odkaz:
http://arxiv.org/abs/1306.6360