Related papers: Yambo: an \textit{ab initio} tool for excited stat…
QAssemble is a pure-Python package for the quantum many-body problem. It implements various functional approaches, such as tight-binding, Hartree-Fock, and GW approximations within a unified object-oriented architecture. Each physical…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
We devise a hierarchy of computational algorithms to enumerate the microstates of a system comprising N independent, distinguishable particles. An important challenge is to cope with integers that increase exponentially with system size,…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
Quantum light is described not only by a quantum state but also by the shape of the electromagnetic modes on which the state is defined. Optical precision measurements often estimate a ``mode parameter'' that determines properties such as…
A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund's rules in terms of the…
We develop a computationally and numerically efficient method to calculate binding energies and corresponding wave functions of quantum mechanical three-body problems in low dimensions. Our approach exploits the tensor structure of the…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
We evaluate the use of software interpretation to push High Level Synthesis of application-specific accelerators toward a higher level of abstraction. Our methodology is supported by a formal power consumption model that computes the power…
Sapo is a C++ tool for the formal analysis of polynomial dynamical systems. Its main features are: 1) Reachability computation, i.e., the calculation of the set of states reachable from a set of initial conditions, and 2) Parameter…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Efficient characterization of highly entangled multi-particle systems is an outstanding challenge in quantum science. Recent developments have shown that a modest number of randomized measurements suffices to learn many properties of a…
A quantum state contains the maximal amount of information available for a given quantum system. In this paper we use weak-value expressions to reconstruct quantum states of continuous-variable systems in the quantum optical domain. The…
We introduce Yao, an extensible, efficient open-source framework for quantum algorithm design. Yao features generic and differentiable programming of quantum circuits. It achieves state-of-the-art performance in simulating small to…
We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…
In this book chapter we analyze the high excitation nonlinear response of the Jaynes-Cummings model in quantum optics when the qubit and cavity are strongly coupled. We focus on the parameter ranges appropriate for transmon qubits in the…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
We discuss an approach to determine averages of the work, dissipated heat and variation of internal energy of an open quantum system driven by an external classical field. These quantities are measured by coupling the quantum system to a…