Zobrazeno 1 - 10
of 180
pro vyhledávání: '"Knizia, Gerald"'
Compared to common density functionals, ab initio wave function methods can provide greater reliability and accuracy, which could prove useful when modeling adsorbates or defects of otherwise periodic systems. However, the breaking of translational s
Externí odkaz:
http://arxiv.org/abs/2010.00527
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field approximation. In this paper, we generalize the intrinsic atomic and bondin
Externí odkaz:
http://arxiv.org/abs/2009.08671
We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we visualized the mole
Externí odkaz:
http://arxiv.org/abs/1902.01284
Autor:
Wang, Cong, Knizia, Gerald
We present a general-order spin-free formulation of the single-reference closed-shell coupled-cluster method. We show that the working equations of a fully biorthogonal contravariant projection formulation of the residual equations, as near-universal
Externí odkaz:
http://arxiv.org/abs/1805.00565
Autor:
Bienvenu, Alyssa V., Knizia, Gerald
Publikováno v:
J. Chem. Theory Comput. 2018, DOI: 10.1021/acs.jctc.7b01083
We report an efficient technique to treat density functionals of the meta-generalized gradient approximation (mGGA) class in conjunction with density fitting of Coulomb terms (DF-J) and exchange-correlation terms (DF-X). While the kinetic energy dens
Externí odkaz:
http://arxiv.org/abs/1710.10049
Publikováno v:
J. Chem. Theory Comput., 13, 4063 (2017)
We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely, the techni
Externí odkaz:
http://arxiv.org/abs/1701.07862
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large active space
Externí odkaz:
http://arxiv.org/abs/1609.03496
We obtain the phase-diagram of the half-filled honeycomb Hubbard model with density matrix embedding theory, to address recent controversy at intermediate couplings. We use clusters from 2-12 sites and lattices at the thermodynamic limit. We identify
Externí odkaz:
http://arxiv.org/abs/1402.5622
Autor:
Knizia, Gerald
Publikováno v:
J. Chem. Theory Comput. ASAP (2013)
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally
Externí odkaz:
http://arxiv.org/abs/1306.6884
Autor:
Knizia, Gerald, Chan, Garnet Kin-Lic
Publikováno v:
J. Chem. Theory Comput. 9, pp 1428-1432 (2013)
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such fragments a
Externí odkaz:
http://arxiv.org/abs/1212.2679