Related papers: Encoding electronic ground-state information with …
We treat a system (a molecule or a solid) in which electrons are coupled linearly to any number and type of harmonic oscillators and which is further subject to external forces of arbitrary symmetry. With the treatment restricted to the…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
Closed-form expressions for all matrix elements required for variational calculation of the electronic structure of periodic solids have been derived using a basis of explicitly correlated Gaussians (ECGs). Periodic basis functions are…
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…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
We use a simple system, the electron configuration in a Hydrogen-like atom, to demonstrate the importance of using a complete basis set to provide a proper quantum mechanical description. We first start with what might be considered a…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
Neural-network-based variational quantum states in general, and more recently autoregressive models in particular, have proven to be powerful tools to describe complex many-body wave functions. However, their performance crucially depends…
Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
A new three parameter formula is proposed for ground-state bands in even-even soft rotors or called transitional nuclei. The new formula blends those of very soft nuclei and well deformed nuclei. Especially, it is found in fact that the…
Recent development of mixed-state encoding (MSE) allows pure-state logical information to be encoded by a bosonic (continuous-variable) system in mixed physical state. Despite interest due to its counter-intuitiveness, the utility of the…
Simulating chemical reactions is a central challenge in computational chemistry, characterized by an uneven difficulty profile: while equilibrium reactant and product geometries are often classically tractable, intermediate transition…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other…
This paper investigates numerical methods for approximating the ground state of Bose--Einstein condensates (BECs) by introducing two relaxed formulations of the Gross--Pitaevskii energy functional. These formulations achieve first- and…
We describe a parametric frequency conversion scheme for trapped charged particles which enables a coherent interface between atomic and solid-state quantum systems. The scheme uses geometric non-linearities of the potential of a coupling…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
In this work we examine a system consisting of a confined one-dimensional arrangement of atoms that we describe by using the 2-dimensional ${\mathbb C}P^{N-1}$ model, restricted to an interval and at finite temperature. We develop a method…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…