Related papers: Compact wavefunctions from compressed imaginary ti…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Quantum computers are promising tools for the simulation of many-body systems, and among those, QCD stands out by its rich phenomenology. Every simulation starts with a codification, and here we succently review a newly developed compact…
Knowledge of all correlation functions of a system is equivalent to solving the corresponding many-body problem. Already a finite set of correlation functions can be sufficient to describe a quantum many-body system if correlations…
Due to the presence of strong correlations, theoretical or experimental investigations of quantum many-body systems belong to the most challenging tasks in modern physics. Stimulated by tensor networks, we propose a scheme of constructing…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
We present a novel $N$-body simulation method that compactifies the infinite spatial extent of the Universe into a finite sphere with isotropic boundary conditions to follow the evolution of the large-scale structure. Our approach…
A novel combined unitary and symmetric group approach is used to study the spin-$\frac{1}{2}$ Heisenberg model and related Fermionic systems in a spin-adapted representation, using a linearly-parameterised Ansatz for the many-body wave…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
For the calculation of the partition function $\mathcal{Z}$ of small, isolated and interacting many body systems an improvement with respect to previous formulations is presented. By including anharmonicities and employing a variational…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
Solving for the many-body wavefunction represents a significant challenge on both classical and quantum devices because of the exponential scaling of the Hilbert space with system size. While the complexity of the wavefunction can be…
We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as…
Computationally intractable tasks are often encountered in physics and optimization. Such tasks often comprise a cost function to be optimized over a so-called feasible set, which is specified by a set of constraints. This may yield, in…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Capturing the correlation emerging between constituents of many-body systems accurately is one of the key challenges for the appropriate description of various systems whose properties are underpinned by quantum mechanical fundamentals.…
Strongly interacting quantum many-body systems are fundamentally compelling and ubiquitous in science. However, their complexity generally prevents exact solutions of their dynamics. Precisely engineered ultracold atomic gases are emerging…