We present the development of a real-space and projected congruent transformation method for treating electron correlation in chemical systems. This method uses an explicitly correlated function for performing congruent transformation on the electronic Hamiltonian. As a result of this transformation, the electronic Hamiltonian is transformed into a sum of two-, three-, four-, five-, and six-particle operators. Efficient computational implementation of these many-particle operators continues to be challenging for application of the congruent transformation approach for many-electron systems. In this work, we present a projected congruent transformed Hamiltonian (PCTH) approach to avoid computation of integrals involving operators that couple more than two particles. The projected congruent transformation becomes identical to the real-space congruent transformation in the limit of infinite basis size. However, for practical calculations, the projection is always performed on a finite-dimensional space. We show that after representing the contributing expressions of the PCTH in terms of diagrams, it is possible to identify a subset of diagrams that can be summed up to infinite order. This technique, denoted as partial infinite-order summation (PIOS), partly alleviates the limitation from the finite-basis representation of the PCTH method. The PCTH and PCTH-PIOS methods were applied to an isoelectronic series of 10-electron systems
(Ne,HF,H2O,NH3,CH4) and results were compared with configuration interaction (CISD) calculations. The results indicate that the PCTH-PIOS method can treat electron-electron correlations while avoiding explicit construction and diagonalization of the Hamiltonian matrix.
The quantum singular value transformation is a powerful quantum algorithm that allows one to apply a polynomial transformation to the singular values of a matrix that is embedded as a block of a unitary transformation. This paper shows how to perform the quantum singular value transformation for a matrix that can be embedded as a block of a Hamiltonian. The transformation can be implemented in a purely Hamiltonian context by the alternating application of Hamiltonians for chosen intervals: it is an example of the Quantum Alternating Operator Ansatz (generalized QAOA). We also show how to use the Hamiltonian quantum singular value transformation to perform inverse block encoding to implement a unitary of which a given Hamiltonian is a block. Inverse block encoding leads to novel procedures for matrix multiplication and for solving differential equations on quantum information processors in a purely Hamiltonian fashion.
Quantum functional programming has been developed through two distinct paradigms in the last few years: Quantum Signal Processing (QSP)-based methods, including the Quantum Singular Value Transformation (QSVT), and methods based on higher-order quantum transformations, such as the Universal Hamiltonian Eigenvalue Transformation (UHET). While UHET performs functional transformations of Hamiltonian dynamics, its relationship to QSP-based techniques has remained unclear despite evident structural similarities. In this work, we resolve this gap by establishing a connection between UHET and QSP-based frameworks; specifically, we show that UHET can be interpreted as a (randomised) linearisation of Generalised QSP (GQSP). Building on this result, we introduce a linearised variant of (Hamiltonian-based) QSVT, which we call Universal Hamiltonian Singular Value Transformation (UHSVT), that enables the efficient transformation of the singular values of any arbitrary matrix
A encoded in a block of a Hamiltonian, whose dynamics is accessible as a black box, by any sufficiently differentiable complex-valued function
f. Our algorithm requires the sole condition that
f vanishes at the origin, in contrast to previous QSVT-based approaches that assumed either a lower bound on the singular values of
A or the ability to perform
X-rotation gates on the induced two-dimensional 'qubitised' subspace.