Related papers: Yambo: an \textit{ab initio} tool for excited stat…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Computing electronic structures of quantum systems is a key task underpinning many applications in photonics, solid-state physics, and quantum technologies. This task is typically performed through iterative algorithms to find the energy…
We calculate the energy spectrum of quasiparticles trapped by a domain wall separating different time reversal symmetry-breaking ground states in a hexagonal superconductor, such as UPt$_3$. The bound state energy is found to be strongly…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
We initiate the systematic study of experimental quantum physics from the perspective of computational complexity. To this end, we define the framework of quantum algorithmic measurements (QUALMs), a hybrid of black box quantum algorithms…
The dominantly orbital state method allows a semiclassical description of quantum systems. At the origin, it was developed for two-body relativistic systems. Here, the method is extended to treat two-body Hamiltonians and systems with three…
The paper studies the structure of high-order adiabatic approximation of a wave function for slowly changing Hamiltonians. A constructive technique for explicit separation of fast and slow components of the wave function is developed. The…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons…
We propose an alternative formulation of Many-Body Perturbation Theory that uses the density-functional concept. Instead of the usual four-point integral equation for the polarizability, we obtain a two-point one, that leads to excellent…
We present a simple, robust and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method is demonstrated by optimizing the parameters in…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
Many quantum algorithms can be seen as a transition from a well-defined initial quantum state of a complex quantum system, to an unknown target quantum state, corresponding to a certain eigenvalue either of the Hamiltonian or of a…
We present a method for approximating the many-body density of states of a system of quantum identical particles, with a reduction of the computational cost by a combinatorial factor compared to the full calculation. This is carried out by…
Quantum phase estimation is at the heart of most quantum algorithms with exponential speedup. In this letter we demonstrate how to utilize it to compute the dynamical response functions of many-body quantum systems. Specifically, we design…