1.2k citations · 2.5k across the 10 of their papers we have counts for
12 papers
A novel class of /-separating orbital localization functionals
Gerald Knizia, Elvira Sayfutyarova
Orbital localization methods have a long history in quantum chemistry, as they provide a convenient way to describe individual chemical bonds and local properties. However, only a…
Regional Embedding Enables High-Level Quantum Chemistry for Surface Science
Bryan T. G. Lau, Gerald Knizia, Timothy C. Berkelbach
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 o…
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
Bruno Senjean, Souloke Sen, Michal Repisky +2
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 appro…
Visualizing Complex-Valued Molecular Orbitals
Rachael Al-Saadon, Toru Shiozaki, Gerald Knizia
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 usin…
A simple permutation group approach to spin-free higher-order coupled-cluster methods
Cong Wang, Gerald Knizia
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 contravaria…
Efficient treatment of local meta-generalized gradient density functionals via auxiliary density expansion: the density fitting (DF) J+X approximation
Alyssa V. Bienvenu, Gerald Knizia
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…
Automated construction of molecular active spaces from atomic valence orbitals
Elvira R. Sayfutyarova, Qiming Sun, Garnet K. -L. Chan +1
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 multire…
Combining internally contracted states and matrix product states to perform multireference perturbation theory
Sandeep Sharma, Gerald Knizia, Sheng Guo +1
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 t…
The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
Qiaoni Chen, George H. Booth, Sandeep Sharma +2
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 cluster…
Intrinsic atomic orbitals: An unbiased bridge between quantum theory and chemical concepts
Gerald Knizia
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 com…
Density matrix embedding: A strong-coupling quantum embedding theory
Gerald Knizia, Garnet Kin-Lic Chan
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…
Density matrix embedding: A simple alternative to dynamical mean-field theory
Gerald Knizia, Garnet Kin-Lic Chan
We introduce DMET, a new quantum embedding theory for predicting ground-state properties of infinite systems. Like dynamical mean-field theory (DMFT), DMET maps the the bulk intera…