Related papers: M{\o}ller-Plesset Perturbation Theory Calculations…
In the present article, we show how to formulate the partially contracted n-electron valence second order perturbation theory (NEVPT2) energies in the atomic and active molecular orbital basis by employing the Laplace transformation of…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
Hamiltonian simulation is one of the most promising paths toward quantum advantage. Most prior approaches to Hamiltonian simulation circuit synthesis focus on local rewrite rules and low-level optimizations, and give limited attention to…
This paper proposes an efficient algorithm for solving the Hartree--Fock equation combining a multilevel correction scheme with an adaptive refinement technique to improve computational efficiency. The algorithm integrates a multilevel…
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…
Most observables at particle colliders involve physics at a wide variety of distance scales. Due to asymptotic freedom of the strong interaction, the physics at short distances can be calculated reliably using perturbative techniques, while…
Background: The Hartree-Fock mean-field approximation is standard in combination with energy density functionals (EDF) that account for some dynamical correlations. Breaking and restoring the symmetries of the system allow for the inclusion…
Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…
We introduce and describe the multiconfigurational time-depenent Hartree for indistinguishable particles (MCTDH-X) software. This powerful tool allows the investigation of ground state properties and dynamics of interacting quantum…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
Quantum computers, with parallel computing and entanglement effects, excel in cryptography analysis and big data processing. However, they are not fully developed yet, and their performance needs further evaluation. Traditional computer…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated. In this work we…
Probabilistic circuits (PCs) offer a promising avenue to perform embedded reasoning under uncertainty. They support efficient and exact computation of various probabilistic inference tasks by design. Hence, hardware-efficient computation of…
The Transformer model, renowned for its powerful attention mechanism, has achieved state-of-the-art performance in various artificial intelligence tasks but faces challenges such as high computational cost and memory usage. Researchers are…
We study cluster perturbation theory [Phys. Rev. Lett. \textbf{84}, 522 (2000)] when auxiliary field quantum Monte Carlo method is used for solving the cluster hamiltonian. As a case study, we calculate the spectral functions of the Hubbard…
The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an…
Large superconducting quantum circuits have a number of important applications in quantum computing. Accurately predicting the performance of these devices from first principles is challenging, as it requires solving the many-body…
Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue…
Motivated by the possibility of universal quantum computation under noise perturbations, we compute the phase diagram of the 2d cluster state Hamiltonian in the presence of Ising terms and magnetic fields. Unlike in previous analysis of…