Chemistry specific Aqua algorithms (qiskit.chemistry.algorithms
)¶
These are chemistry specific algorithms for Aqua. As they rely on chemistry specific knowledge and/or function they are here in chemistry rather than in Aqua.
Chemistry Algorithms¶
These are algorithms configured and/or functioning using chemistry specific knowledge. See also
the Aqua algorithms
for other algorithms in these categories which may also
be used for chemistry problems such as VQE
.
Eigensolvers¶
Algorithms that can find the eigenvalues of an operator, i.e. excited states for chemistry.
DEPRECATED See the Excited States Solvers section below
QEomVQE algorithm 

QEomEE algorithm (classical) 
Excited State Solvers¶
Algorithms that can find the eigenvalues of an operator, i.e. excited states for chemistry.
The interface for such solvers,
The excited states calculation interface 
the solvers themselves
The calculation of excited states via an Eigensolver algorithm 

The calculation of excited states via the qEOM algorithm 
and factories to provision Quantum and/or Classical algorithms upon which the above solvers may depend
A factory to construct a eigensolver based on a qubit operator transformation. 

A factory to construct a NumPyEigensolver. 
Ground State Solvers¶
Algorithms that can find the minimum eigenvalue of an operator, i.e. ground state for chemistry.
The interface for such solvers,
The ground state calculation interface 
the solvers themselves
A ground state calculation employing the AdaptVQE algorithm. 

Ground state computation using a minimum eigensolver. 

A ground state calculation employing the OOVQE algorithm. 
and factories to provision Quantum and/or Classical algorithms upon which the above solvers may depend
A factory to construct a minimum eigensolver based on a qubit operator transformation. 

A factory to construct a NumPyMinimumEigensolver. 

A factory to construct a VQE minimum eigensolver with UCCSD ansatz wavefunction. 

A factory to construct a VQE minimum eigensolver with UVCCSD ansatz wavefunction. 
Minimum Eigensolvers¶
Algorithms that can find the minimum eigenvalue of an operator, i.e. ground state for chemistry.
DEPRECATED See the Ground State Solvers section above
DEPRECATED. 
Potential Energy Surface Samplers¶
Algorithms that can compute potential energy surfaces.
Class to evaluate the BornOppenheimer Potential Energy Surface (BOPES). 
The samplers include extrapolators to facilitate convergence across a set of points and support of various potentials. More detail may be found in the submodule linked below
Potential energy surface samplers ( 