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The Non-Markovian Stochastic Schrodinger Equation (NMSSE) offers a promising approach for open quantum simulations, especially in large systems, owing to its low scaling complexity and suitability for parallel computing. However, its…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
A coupled system of nonlinear mixed-type equations modeling early stages of angiogenesis is analyzed in a bounded domain. The system consists of stochastic differential equations describing the movement of the positions of the tip and stalk…
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
Recent studies have shown that the nonlinear optical response of crystalline systems is fundamentally a quantum geometric property. In this work, we propose two-dimensional coherent spectroscopy (2DCS), which measures the nonlinear…
In this paper we present a perturbative procedure that allows one to numerically solve diffusive non-Markovian Stochastic Schr\"odinger equations, for a wide range of memory functions. To illustrate this procedure numerical results are…
We introduce a computational framework for simulating non-adiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with mid-circuit measurements and…
Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, while retrieval-based machine learning approaches remain…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
Continuous-variable quantum systems are foundational to quantum computation, communication, and sensing. While traditional representations using wave functions or density matrices are often impractical, the tomographic picture of quantum…
Neural quantum states (NQS) have gained prominence in variational quantum Monte Carlo methods in approximating ground-state wavefunctions. Despite their success, they face limitations in optimization, scalability, and expressivity in…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
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…
Two-dimensional spectroscopy is discussed for open quantum systems with multiple simultaneously measurable fluxes. In particular, we discuss a junction where optical measurements of photon flux are complemented with simultaneous transport…
Many-particle quantum systems often give rise to exotic behaviors in their nonequilibrium dynamics that are rather challenging to reveal with analytical methods or with classical computation. Here, we consider the case of a system of many…
Neural quantum states (NQS) are a novel class of variational many-body wave functions that are very flexible in approximating diverse quantum states. Optimization of an NQS ansatz requires sampling from the corresponding probability…
We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…
We propose a seamless multiscale method which approximates the macroscopic behavior of the passive advection-diffusion equations with steady incompressible velocity fields with multi-spatial scales. The method uses decompositions of the…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
The analysis of nonlinear spectroscopy, widely used to study the dynamics and structures of condensed-phase matter, typically employs a perturbative approach noticing the weak interaction between the laser and the matter of interest.…