Related papers: Encoding electronic ground-state information with …
We investigate the electronic stress tensor of the hydrogen molecular ion for the ground state using the exact wave function and wave functions approximated by gaussian function basis set expansion. The spatial distribution of the largest…
Based on the {\it nonlinear coherent states} method, a general and simple algebraic formalism for the construction of \textit{`$f$-deformed intelligent states'} has been introduced. The structure has the potentiality to apply to systems…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
We propose an algorithm to obtain the ground-state energy of a many-electron system using the variational wave function of a linear combination of antisymmetrized geminal powers. We optimized this algorithm to obtain the energy and the…
We construct a second-quantized representation with a structure of balanced ternary formalism, which involves three substances in organic molecular materials, namely electron, hole and charge-transfer exciton, into a uniform framework. The…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
We incorporate active and passive quantum error-correcting techniques to protect a set of optical information modes of a continuous-variable quantum information system. Our method uses ancilla modes, entangled modes, and gauge modes (modes…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
We propose a ground-state ansatz for the Ohmic spin-boson model that improves upon the variational treatment of Silbey and Harris for biased systems in the scaling limit. In particular, it correctly captures the smooth crossover behaviour…
A quantum thermodynamic system is described by a Hamiltonian and a list of conserved, non-commuting charges, and a fundamental goal is to determine the minimum energy of the system subject to constraints on the charges. Recently, [Liu et…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Dissipative state engineering is a general term for a protocol which prepares the ground state of a complex many-body Hamiltonian using engineered dissipation or engineered environments. Recently, it was shown that a version of this…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
We present a ground-state cooling scheme for the mechanical degrees of freedom of mesoscopic magnetic particles levitated in low-frequency traps. Our method makes use of a binary sensor and suitably shaped pulses to perform weak, adaptive…
This study introduces a novel minimalistic variational quantum ansatz inspired by algorithmic cooling principles. The proposed Heat Exchange algorithmic cooling ansatz (HE ansatz) facilitates efficient population redistribution without…
Classical electrodynamics uses a dielectric constant to describe the polarization response of electromechanical systems to changes in an electric field. We generalize that description to include a wide variety of responses to changes in the…
We propose a series of dissipation-assisted entanglement generation protocols that can be implemented on a trapped-ion quantum simulator. Our approach builds on the single-site molecular electron transfer (ET) model recently realized in the…