Related papers: Encoding electronic ground-state information with …
Nanofluidic devices prompts unconventional ion transports appealing to energy and information technologies, thanks to the susceptibility of confined electric double layers (EDL) to various external physical fields. Although experimental…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
By employing at recent proposal (R. Filip, P. Marek and U.L. Andersen, Phys. Rev. A {\bf 71}, 042308 (2005) \cite{Filip05.pra}), we experimentally demonstrate a universal, deterministic and high-fidelity squeezing transformation of an…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We consider $N_a$ three-level atoms (or systems) interacting with a one-mode electromagnetic field in the dipolar and rotating wave approximations. The order of the quantum phase transitions is determined explicitly for each of the…
In the framework of the study of helium-like atomic systems possessing the collinear configuration, we propose a simple method for computing compact but very accurate wave functions describing the relevant $S$ state. It is worth noting that…
We introduce a variational approach for preparing low energy states of arbitrary target Hamiltonians. The protocol is defined in terms of a repeated cycle consisting of p layers of unitary gates applied to the system and ancilla "bath"…
Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
We present a novel ground-state energy estimation algorithm that is robust under global depolarizing error channels. Building upon the recently developed Quantum Exponential Least Squares (QCELS) algorithm, our new approach incorporates…
A sixth-order quadrupole boson Hamiltonian is used to describe the states $0^+$ and $2^+$ identified in several nuclei by various types of experiments. Two alternative descriptions of energy levels are proposed. One corresponds to a…
We present a method to numerically obtain low-energy effective models based on a unitary transformation of the ground state. The algorithm finds a unitary circuit that transforms the ground state of the original model to a projected…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
We present a study of the spectral properties like the energy spectrum, the eigenmodes and density of states of a classical finite system of two-dimensional (2D) charged particles which are confined by a quadratic potential. Using the…
This work presents a new methodology for computing ground states of Bose-Einstein condensates based on finite element discretizations on two different scales of numerical resolution. In a pre-processing step, a low-dimensional (coarse)…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals provides detailed insights into intermolecular bonding by decomposing the total molecular binding energy into physically meaningful components. Here, we…