Restricted active space configuration interaction methods for strong correlation: Recent developments
D Casanova - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …
configuration interaction (RASCI) methodology within the hole and particle approximation …
Quantum package 2.0: An open-source determinant-driven suite of programs
Quantum chemistry is a discipline which relies heavily on very expensive numerical
computations. The scaling of correlated wave function methods lies, in their standard …
computations. The scaling of correlated wave function methods lies, in their standard …
Long-range corrected double-hybrid density functionals
We extend the range of applicability of our previous long-range corrected (LC) hybrid
functional, ω B 97 X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] …
functional, ω B 97 X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] …
Range‐separated multiconfigurational density functional theory methods
Range‐separated multiconfigurational density functional theory (RS MC‐DFT) rigorously
combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by …
combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by …
Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based<? format?> on Range Separation
An adiabatic-connection fluctuation-dissipation theorem approach based on a range
separation of electron-electron interactions is proposed. It involves a rigorous combination of …
separation of electron-electron interactions is proposed. It involves a rigorous combination of …
Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems
In the near future, material and drug design may be aided by quantum computer assisted
simulations. These have the potential to target chemical systems intractable by the most …
simulations. These have the potential to target chemical systems intractable by the most …
A general framework for active space embedding methods with applications in quantum computing
We developed a general framework for hybrid quantum-classical computing of molecular
and periodic embedding approaches based on an orbital space separation of the fragment …
and periodic embedding approaches based on an orbital space separation of the fragment …
Hybrid functionals including random phase approximation correlation and second-order screened exchange
There has been considerable recent interest in density functionals incorporating random
phase approximation (RPA) ground-state correlation. By virtue of its full nonlocality, RPA …
phase approximation (RPA) ground-state correlation. By virtue of its full nonlocality, RPA …
A simple range-separated double-hybrid density functional theory for excited states
D Mester, M Kallay - Journal of Chemical Theory and …, 2021 - ACS Publications
A simple and robust range-separated (RS) double-hybrid (DH) time-dependent density
functional approach is presented for the accurate calculation of excitation energies of …
functional approach is presented for the accurate calculation of excitation energies of …
[HTML][HTML] Long-range-corrected hybrids including random phase approximation correlation
We recently demonstrated a connection between the random phase approximation (RPA)
and coupled cluster theory [GE Scuseria et al, J. Chem. Phys. 129, 231101 (2008)]. Based …
and coupled cluster theory [GE Scuseria et al, J. Chem. Phys. 129, 231101 (2008)]. Based …