Quantum chemistry in the age of quantum computing
Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …
widely recognized in the quantum physics and quantum chemistry communities over the …
Drug design on quantum computers
The promised industrial applications of quantum computers often rest on their anticipated
ability to perform accurate, efficient quantum chemical calculations. Computational drug …
ability to perform accurate, efficient quantum chemical calculations. Computational drug …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
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 …
Correlating AGP on a quantum computer
For variational algorithms on the near term quantum computing hardware, it is highly
desirable to use very accurate ansatze with low implementation cost. Recent studies have …
desirable to use very accurate ansatze with low implementation cost. Recent studies have …
[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 …
Adaptive configuration interaction for computing challenging electronic excited states with tunable accuracy
We introduce and analyze various approaches for computing excited electronic states using
our recently developed adaptive configuration interaction (ACI) method [Schriber, JB and …
our recently developed adaptive configuration interaction (ACI) method [Schriber, JB and …
Coupled cluster downfolding theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials …
The recently introduced coupled cluster (CC) downfolding techniques for reducing the
dimensionality of quantum many-body problems recast the CC formalism in the form of the …
dimensionality of quantum many-body problems recast the CC formalism in the form of the …
Exploring non-linear correlators on AGP
Single-reference methods such as Hartree–Fock-based coupled cluster theory are well
known for their accuracy and efficiency for weakly correlated systems. For strongly …
known for their accuracy and efficiency for weakly correlated systems. For strongly …
Robust formulation of Wick's theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions
Numerical difficulties associated with computing matrix elements of operators between
Hartree–Fock–Bogoliubov (HFB) wavefunctions have plagued the development of HFB …
Hartree–Fock–Bogoliubov (HFB) wavefunctions have plagued the development of HFB …