Related papers: Generalized Method for Charge Transfer Equilibrati…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical technique that leverages noisy intermediate scale quantum (NISQ) hardware to obtain the minimum eigenvalue of a model Hamiltonian. VQE has so far been used to simulate…
We present a parametrization of the observed enhancement in the transverse electron quasielastic (QE) response function for nucleons bound in carbon as a function of the square of the four momentum transfer (Q2) in terms of a correction to…
The population transfer dynamics of model donor-bridge-acceptor systems is studied by comparing a recently developed polaron-transformed quantum master equation (PQME) with the well-known Redfield and Forster theories of quantum transport.…
Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
Characterizing quantum phases-of-matter at finite-temperature is essential for understanding complex materials and large-scale thermodynamic phenomena. Here, we develop algorithmic protocols for simulating quantum thermodynamics on quantum…
Studying the dynamics of open quantum systems can enable breakthroughs both in fundamental physics and applications to quantum engineering and quantum computation. Since the density matrix $\rho$, which is the fundamental description for…
Ergotropy provides a fundamental measure of the extractable work from a quantum system and, consequently, of the maximal useful energy, or charge, stored within it. Understanding how this quantity can be manipulated and transformed…
Quantum battery (QB) is an application of quantum thermodynamics which uses quantum effects to store and transfer energy, overcoming the limitations of classical batteries and potentially improving performance. However, due to the…
Imaginary Time Evolution (QITE) approximates this evolution on quantum hardware but suffers from high circuit depth and numerous measurements. In this work we introduce Adaptive-time Compressed QITE (ACQ), a novel algorithm that reduces…
Real-time lattice quantum electrodynamics (QED) provides a unique tool for simulating plasmas in the strong-field regime, where collective plasma scales are not well-separated from relativistic-quantum scales. As a toy model, we study…
A frequency-dependent extension of the polarizable force field ``Atom-Condensed Kohn-Sham density functional theory approximated to the second-order'' (ACKS2) [J. Chem. Phys. 141, 194114 (2014)] is proposed, referred to as ACKS2$\omega$.…
We develop a simple kinetic equation description of edge state dynamics in the fractional quantum Hall effect (FQHE), which allows us to examine in detail equilibration processes between multiple edge modes. As in the integer quantum Hall…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
Traditional equivalent circuit models (ECMs) have difficulties in estimating battery internal states due to the lack of relevant physics, such as the lithium diffusion in active particles. Here we configure a circuit network to describe the…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Quantum Extreme Learning Machine (QELM) is an emerging hybrid quantum machine learning framework that leverages quantum system dynamics to enhance classical models. However, QELM can suffer from the exponential concentration problem, where…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Resistive switching devices emerged a huge amount of interest as promising candidates for non-volatile memories as well as artificial synapses due to their memristive behavior. The main physical and chemical phenomena which define their…