Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
Measuring electron correlation: the impact of symmetry and orbital transformations
In this perspective, the various measures of electron correlation used in wave function
theory, density functional theory and quantum information theory are briefly reviewed. We …
theory, density functional theory and quantum information theory are briefly reviewed. We …
Purification-based quantum error mitigation of pair-correlated electron simulations
An important measure of the development of quantum computing platforms has been the
simulation of increasingly complex physical systems. Before fault-tolerant quantum …
simulation of increasingly complex physical systems. Before fault-tolerant quantum …
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in
atoms and molecules and often leads to highly accurate results. However, due to its single …
atoms and molecules and often leads to highly accurate results. However, due to its single …
Automated construction of molecular active spaces from atomic valence orbitals
We introduce the atomic valence active space (AVAS), a simple and well-defined automated
technique for constructing active orbital spaces for use in multiconfiguration and …
technique for constructing active orbital spaces for use in multiconfiguration and …
Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry
In this review, we discuss the recent progress in develo** geminal-based theories for
challenging problems in quantum chemistry. Specifically, we focus on the antisymmetrized …
challenging problems in quantum chemistry. Specifically, we focus on the antisymmetrized …
Can single-reference coupled cluster theory describe static correlation?
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 …
(CCSD) provides very accurate results for weakly correlated systems, it usually fails in the …
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure
A prominent goal in quantum chemistry is to solve the molecular electronic structure problem
for ground state energy with high accuracy. While classical quantum chemistry is a relatively …
for ground state energy with high accuracy. While classical quantum chemistry is a relatively …
[HTML][HTML] Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled …
In this paper, we discuss the extension of the recently introduced subsystem embedding
subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms. In analogy to the …
subalgebra coupled cluster (SES-CC) formalism to unitary CC formalisms. In analogy to the …
Excited states from state-specific orbital-optimized pair coupled cluster
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted
to electron pairs) has a series of interesting features. Among others, it provides ground-state …
to electron pairs) has a series of interesting features. Among others, it provides ground-state …