Related papers: On basis set optimisation in quantum chemistry

The concept of basic chemical models is introduced, which is new from the standpoint of the physics of nonideal atomic plasma. This concept is based on the requirement of full conformity of the expression for free energy in the chemical…

There has been intensive research on increasing the utility and performance of Parameterized Quantum Circuits (PQCs) in the past couple of years. Owing to this research, there are now several inductive biases available to a quantum…

We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…

A quantum framework, according quantum theories of electromagnetic (EM)radiation to matter response, leads to a handy scheme addressed to examine both physical and chemical processes. Fundamental quantum effects such asentanglement,…

We present a new method that accurately approximates the shell-model ground-state by products of suitable states. The optimal factors are determined by a variational principle and result from the solution of rather low-dimensional…

We develop and apply several strategies for setting physical parameters on quantum annealers for application problems that do not fit natively on the hardware graph. The strategies are tested with a culled random set of mixed satisfiability…

Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of…

Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…

At the moment, the most efficient method to compute the state of a periodically driven quantum system is using Floquet theory and the Floquet eigenbasis. The wide application of this basis set method is limited by: a lack of unique ordering…

We present a quantum information-inspired ansatz for the variational quantum eigensolver (VQE) and demonstrate its efficacy in calculating ground-state energies of atomic systems. Instead of adopting a heuristic approach, we start with an…

In the noisy intermediate-scale quantum era, ab initio computation of the electronic structure problems has become one of the major benchmarks for identifying the boundary between classical and quantum computational power. Basis sets play a…

Stabiliser states play a central role in the theory of quantum computation. For example, they are used to encode computational basis states in the most common quantum error correction schemes. Arbitrary quantum states admit many stabiliser…

We investigate by means of numerical simulations the possibilities of tomographic techniques applied to a Bose-Einstein condensate in order to reconstruct its ground state. Essentially, two scenarios are considered for which the density…

Since quantum coherence is an undoubted characteristic trait of quantum physics, the quantification and application of quantum coherence has been one of the long-standing central topics in quantum information science. Within the framework…

Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…

In this work, we propose a parameterised quantum circuit learning approach to point set matching problem. In contrast to previous annealing-based methods, we propose a quantum circuit-based framework whose parameters are optimised via…

Quantum state tomography (QST) represents an essential tool for the characterization, verification, and validation (QCVV) of quantum processors. Only for a few idealized scenarios, there are analytic results for the optimal measurement set…

Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be investigated for this methodology, such as the influences…

A phenomenological method based on the natural orbital representation is applied to construct the ground state one-body density matrix which describes correctly both density and momentum distributions in $^{4}He$, $^{16}O$ and $^{40}Ca$…

As quantum computing technology improves and quantum computers with a small but non-trivial number of N > 100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One…