Related papers: On basis set optimisation in quantum chemistry
Solving atomic nuclei from first principles places enormous demands on computational resources, which grow exponentially with increasing number of particles and the size of the space they occupy. We present first quantum simulations based…
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…
In this report, we propose a novel quantum diagonalization algorithm based on the optimization of variational quantum circuits. Diagonalizing a quantum state is a fundamental yet computationally challenging task in quantum information…
The Variational Quantum Eigensolver (VQE) is a promising algorithm for quantum computing applications in chemistry and materials science, particularly in addressing the limitations of classical methods for complex systems. This study…
Adaptive quantum design identifies the best broken-symmetry configurations of atoms and molecules that enable a desired target function response. In this work, numerical optimization is used to design atomic clusters with specified…
The problem of finding and characterizing minimal sets of dequantizers and quantizers applied in the mapping of operators onto functions is considered, for finite-dimensional quantum systems. The general properties of such sets are…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…
A recurring challenge in quantum science and technology is the precise control of their underlying dynamics that lead to the desired quantum operations, often described by a set of quantum gates. These gates can be subject to…
Alchemical transformations showed that perturbation theory can be applied also to changes in the atomic nuclear charges of a molecule. The alchemical path that connects two different chemical species involves the conceptualization of a…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
We consider the problem of deciding whether a given state preparation, i.e., a source of quantum states, is accurate, namely produces states close to a target one within a prescribed threshold. We show that, when multiple measurements need…
We present a method for optimizing quantum circuits architecture. The method is based on the notion of "quantum comb", which describes a circuit board in which one can insert variable subcircuits. The method allows one to efficiently…
The decomposition of arbitrary unitary transformations into sequences of simpler, physically realizable operations is a foundational problem in quantum information science, quantum control, and linear optics. We establish a 1D Quantum Field…
Optimal control theory is a versatile tool that presents a route to significantly improving figures of merit for quantum information tasks. We combine it here with the geometric theory for local equivalence classes of two-qubit operations…
In the study of thermalization in finite isolated quantum systems, an inescapable issue is the definition of temperature. We examine and compare different possible ways of assigning temperatures to energies or equivalently to eigenstates in…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
For a quantum mechanical system with broken supersymmetry, we present a simple method of determining the ground state when the corresponding energy eigenvalue is sufficiently small. A concise formula is derived for the approximate ground…
The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…
The stabilizer ground state is defined is the lowest energy stabilizer state with respect to a given Hamiltonian. In many cases it is highly degenerate and does not give a unique stabilizer state. We define the optimal stabilizer ground…