Related papers: Collective dynamics Using Truncated Equations (CUT…
This work introduces a unified emulation framework for studying continuum physics in finite quantum systems. Using a reduced basis method, we construct powerful emulators for the inhomogeneous Schr\"{o}dinger equation that operate in a…
We calculate the frequencies and damping rates of the low-lying collective modes of a Bose-Einstein condensed gas at nonzero temperature. We use a complex nonlinear Schr\"odinger equation to determine the dynamics of the condensate atoms,…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
This chapter discusses how the PLUMED plugin for molecular dynamics can be used to analyze and bias molecular dynamics trajectories. The chapter begins by introducing the notion of a collective variable and by then explaining how the free…
This thesis is devoted to the study of some aspects of perturbative QCD, and in particular to the development of high-precision techniques for the extraction of physical parameters such as structure functions, parton distributions, and the…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
We investigate the emergence of temperature $T$ in the system-plus-reservoir paradigm starting from the fundamental microcanonical scenario at total fixed energy $E$ where, contrary to the canonical approach, $T=T(E)$ is not a control…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
The goal of the present account is to review our efforts to obtain and apply a ``collective'' Hamiltonian for a few, approximately decoupled, adiabatic degrees of freedom, starting from a Hamiltonian system with more or many more degrees of…
Polaritons have gained significant attention for the tantalizing possibility of modifying chemical properties and dynamics by coupling molecules to resonant cavity modes to create hybrid light-matter quantum states. Herein, we implement the…
In this paper, we present a method for the Hamiltonian simulation in the context of eigenvalue estimation problems which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we…
We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…
For the model Hamiltonian describing the electron-nuclear dynamics of a quantum dot, we obtained an exact expression for the limiting nuclear polarization as a function of the number of groups of equivalent nuclei. It is shown that the…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Advances in manufacturing and characterization of complex molecular systems have created a need for new methods for design at molecular length scales. Emerging approaches are increasingly relying on the use of Artificial Intelligence (AI),…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
We study the splitting of a harmonically trapped atomic Bose-Einstein condensate when we continuously turn up an optical lattice (or a double-well) potential. As the lattice height is increased, quantum fluctuations of atoms are enhanced.…
The investigation of the dynamics of quantum many-body systems is a concerted effort involving computational studies of mathematical models and experimental studies of material samples. Some commonalities of the two tracks of investigation…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…