Related papers: Calculating non-linear response functions for mult…
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework. The approach extends multilevel density functional theory…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Double-quantum two-dimensional coherent spectroscopy (MDCS) is a powerful optical method that is used to study optical properties of atomic and complex molecular systems and semiconductor materials. Double-quantum 2D spectra and…
Open quantum systems are ubiquitous in nature and central to quantum technologies. A common description of their dynamics is given by the celebrated Lindblad master equation, which can be generalized to the non-Markovian scenario. In this…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
Generalized master equations valid for the third order response of an optically driven multi-level electronic system are derived within Zwanzig projection formalism. Each of three time intervals of the response function is found to require…
Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a…
We present a numerical method to simulate a system of multiple emitters coupled to a non-interacting bath, in any parameter regime. Our method relies on a Block Lanczos transformation that maps the whole system onto a strip geometry, whose…
Radiation reaction has been investigated traditionally in classical dynamics and recently in non-linear QED for high-intensity field physics by high-intensity lasers. The non-linearity of QED is predicted as the coupling between a highly…
Reaction diffusion systems describe the behaviour of dynamic, interacting, particulate systems. Quantum stochastic processes generalise Brownian motion and Poisson processes, having operator valued It\^{o} calculus machinery. Here it is…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
We study the nonequilibrium properties of an electronic circuit composed of a double quantum dot (DQD) channel coupled to a quantum point contact (QPC) within the framework of stochastic thermodynamics. We show that the transition rates…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
Using a real-time path integral approach we develop an algorithm to calculate multi-time correlation functions of open few-level quantum systems that is applicable to highly nonequilibrium dynamics. The calculational scheme fully keeps the…
By means of quantum stochastic calculus we construct a model for an atom with two degenerate levels and stimulated by a laser and we compute its fluorescence spectrum; let us stress that, once the model for the unitary atom-field dynamics…
We introduce an extended formulation of the non-Markovian stochastic Schr\"odinger equation with complex frequency modes (extended cNMSSE), designed for simulating open quantum system dynamics under arbitrary spectral densities. This…