Related papers: Next-generation EDIpack: A Lanczos-based package f…

Non-Markovian quantum state diffusion (NMQSD) is a non-relativistic but otherwise exact theory which expresses the reduced density matrix of an arbitrary subsystem, interacting linearly with an uncoupled harmonic oscillator bath, as an…

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…

We provide a systematic method for constructing effective dispersive Lindblad master equations to describe weakly anharmonic superconducting circuits coupled by a generic dissipationless nonreciprocal linear system, with effective coupling…

This is the manual of the first version of QEDtool, an object-oriented Python package that performs numerical quantum electrodynamics calculations, with focus on full state reconstruction in the internal degrees of freedom, correlations and…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

We present a fully charge self-consistent implementation of dynamical mean field theory (DMFT) combined with density functional theory (DFT) for electronic structure calculations of materials with strong electronic correlations. The…

The interplay between topological phases of matter and dissipative baths constitutes an emergent research topic with links to condensed matter, photonic crystals, cold atomic gases and quantum information. While recent studies suggest that…

We introduce a new implementation of hybridization expansion continuous time quantum impurity solver which is relevant to dynamical mean-field theory. It employs Newton interpolation at a sequence of real Leja points to compute the time…

Microwave Imaging is an essential technique for reconstructing the electrical properties of an inaccessible medium. Many approaches have been proposed employing algorithms to solve the Electromagnetic Inverse Scattering Problem associated…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…

We present Korali, an open-source framework for large-scale Bayesian uncertainty quantification and stochastic optimization. The framework relies on non-intrusive sampling of complex multiphysics models and enables their exploitation for…

The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronounced for photo-induced processes, as multiple excited…

The ensemble empirical mode decomposition (EEMD) and its complete variant (CEEMDAN) are adaptive, noise-assisted data analysis methods that improve on the ordinary empirical mode decomposition (EMD). All these methods decompose possibly…

The coherent equalization problem consists in designing a quantum system acting as a mean-square near-optimal filter for a given quantum communication channel. The paper develops an improved method for the synthesis of transfer functions…

While non-Hermitian bulk systems and their sensitivity to boundary conditions have been extensively studied, how a non-Hermitian boundary affects the entanglement structure of Hermitian critical systems remains largely unexplored. Here we…

WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled…

In this paper a fast impurity solver is proposed for dynamical mean field theory (DMFT) based on a decoupling of the equations of motion for the impurity Greens function. The resulting integral equations are solved efficiently with a method…

Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…

In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…