相关论文: Many-body post-processing of density functional ca…
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a…
The variational quantum eigensolver (VQE) and its variants, which is a method for finding eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near-term quantum computers. Although the eigenenergies are…
The determination of the ground and low-lying excited states is critical in many studies of quantum chemistry and condensed-matter physics. Recent theoretical work proposes a variational quantum eigensolver using ancillary qubits to…
Two improvements with respect to previous formulations are presented for the calculation of the partition function $\mathcal{Z}$ of small, isolated and interacting many body systems. By including anharmonicities and employing a variational…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving compressed many-body Hamiltonians that…
In this study, we utilize the many-body expansion (MBE) framework to decompose electronic structures into fragments by incrementing the virtual orbitals. Our work aims to accurately solve the ground and excited state energies of each…
Determining the energy gap in a quantum many-body system is critical to understanding its behavior and is important in quantum chemistry and condensed matter physics. The challenge of determining the energy gap requires identifying both the…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…
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…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
Variational quantum algorithms (VQAs) have emerged in recent years as a promise to obtain quantum advantage. These task-oriented algorithms work in a hybrid loop combining a quantum processor and classical optimization. Using a specific…
We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
This work uncovers a fundamental connection between doped stabilizer states, a concept from quantum information theory, and the structure of eigenstates in perturbed many-body quantum systems. We prove that for Hamiltonians consisting of a…
Quantum computing has demonstrated the potential to revolutionize our understanding of nuclear, atomic, and molecular structure by obtaining forefront solutions in non-relativistic quantum many-body theory. In this work, we show that…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…