Alain Delgado
YOU?
Author Swipe
View article: Quantum algorithms to detect ODMR-active defects for quantum sensing applications
Quantum algorithms to detect ODMR-active defects for quantum sensing applications Open
Spin defects in two-dimensional materials are a promising platform for quantum sensing. Simulating the defect's optical response and optically detected magnetic resonance (ODMR) contrast is key to identifying suitable candidates. However, …
View article: Nonlinear Spectroscopy via Generalized Quantum Phase Estimation
Nonlinear Spectroscopy via Generalized Quantum Phase Estimation Open
Response theory has a successful history of connecting experimental observations with theoretical predictions. Of particular interest is the optical response of matter, from which spectroscopy experiments can be modelled. However, the calc…
View article: Simulating near-infrared spectroscopy on a quantum computer for enhanced chemical detection
Simulating near-infrared spectroscopy on a quantum computer for enhanced chemical detection Open
Near-infrared (NIR) spectroscopy is a non-invasive, low-cost, reagent-less, and rapid technique to measure chemical concentrations in a wide variety of sample types. However, extracting concentration information from the NIR spectrum requi…
View article: Initial State Preparation for Quantum Chemistry on Quantum Computers
Initial State Preparation for Quantum Chemistry on Quantum Computers Open
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state lik…
View article: Nonlinear Spectroscopy via Generalized Quantum Phase Estimation
Nonlinear Spectroscopy via Generalized Quantum Phase Estimation Open
Response theory has a successful history of connecting experimental observations with theoretical predictions. Of particular interest is the optical response of matter, from which spectroscopy experiments can be modelled. However, the calc…
View article: Simulating optically-active spin defects with a quantum computer
Simulating optically-active spin defects with a quantum computer Open
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be …
View article: Simulating X-ray absorption spectroscopy of battery materials on a quantum computer
Simulating X-ray absorption spectroscopy of battery materials on a quantum computer Open
X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality…
View article: Initial state preparation for quantum chemistry on quantum computers
Initial state preparation for quantum chemistry on quantum computers Open
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state lik…
View article: Quantum simulation of battery materials using ionic pseudopotentials
Quantum simulation of battery materials using ionic pseudopotentials Open
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane wave…
View article: Quantum simulation of battery materials using ionic pseudopotentials
Quantum simulation of battery materials using ionic pseudopotentials Open
Ionic pseudopotentials are widely used in classical simulations of materials to model the effective potential due to the nucleus and the core electrons. Modeling fewer electrons explicitly results in a reduction in the number of plane wave…
View article: Quantum Simulation of Molecules in Solution
Quantum Simulation of Molecules in Solution Open
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in the gas phase. Molecules in liquid solution are, however, most relevant for chemistry. Continuum solvation models represent a good compr…
View article: Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer
Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer Open
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can som…
View article: Tailgating quantum circuits for high-order energy derivatives
Tailgating quantum circuits for high-order energy derivatives Open
To understand the chemical properties of molecules, it is often important to study derivatives of energies with respect to nuclear coordinates or external fields. Quantum algorithms for computing energy derivatives have been proposed, but …
View article: Universal quantum circuits for quantum chemistry
Universal quantum circuits for quantum chemistry Open
Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of interest in quantum chemistry. In this work, we show that con…
View article: Quantum simulation of molecules in solution
Quantum simulation of molecules in solution Open
Quantum chemical calculations on quantum computers have been focused mostly on simulating molecules in gas-phase. Molecules in liquid solution are however most relevant for Chemistry. Continuum solvation models represent a good compromise …
View article: Differentiable quantum computational chemistry with PennyLane
Differentiable quantum computational chemistry with PennyLane Open
This work describes the theoretical foundation for all quantum chemistry functionality in PennyLane, a quantum computing software library specializing in quantum differentiable programming. We provide an overview of fundamental concepts in…
View article: Variational quantum algorithm for molecular geometry optimization
Variational quantum algorithm for molecular geometry optimization Open
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum al…
View article: Quantum Algorithm for Simulating Single-Molecule Electron\nTransport
Quantum Algorithm for Simulating Single-Molecule Electron\nTransport Open
An\naccurate description of electron transport at a molecular level\nrequires a precise treatment of quantum effects. These effects play\na crucial role in determining the electron transport properties of\nsingle molecules, which can be ch…
View article: Quantum Algorithm for Simulating Single-Molecule Electron Transport
Quantum Algorithm for Simulating Single-Molecule Electron Transport Open
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as current-vol…
View article: Quantum-inspired algorithms in practice
Quantum-inspired algorithms in practice Open
We study the practical performance of quantum-inspired algorithms for recommendation systems and linear systems of equations. These algorithms were shown to have an exponential asymptotic speedup compared to previously known classical meth…
View article: Octopus a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
Octopus a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems Open
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward …
View article: Quantum algorithm for simulating molecular vibrational excitations
Quantum algorithm for simulating molecular vibrational excitations Open
We introduce a quantum algorithm for simulating molecular vibrational excitations during vibronic transitions. The algorithm is used to simulate vibrational excitations of pyrrole and butane during photochemical and mechanochemical excitat…
View article: Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model
Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model Open
We develop an extension of the time-dependent equation-of-motion formulation of the polarizable continuum model (EOM-TDPCM) to introduce nonequilibrium cavity field effects in quantum mechanical calculations of solvated molecules subject t…
View article: PennyLane: Automatic differentiation of hybrid quantum-classical computations
PennyLane: Automatic differentiation of hybrid quantum-classical computations Open
PennyLane is a Python 3 software framework for differentiable programming of quantum computers. The library provides a unified architecture for near-term quantum computing devices, supporting both qubit and continuous-variable paradigms. P…
View article: Erratum: “Excitation energy-transfer in functionalized nanoparticles: Going beyond the Förster approach” [J. Chem. Phys. <b>144</b>, 074101 (2016)]
Erratum: “Excitation energy-transfer in functionalized nanoparticles: Going beyond the Förster approach” [J. Chem. Phys. <b>144</b>, 074101 (2016)] Open
Ref. 1 contains an error in the expression linking 〈NP0|E(-)(R)|NPv〉 and 〈NP0|E(+)(R)|NPv〉 transition electric fields in terms of the transformation T, given in Sec. II D 1. In particular, the last two sentences of the last paragraph of Se…