Related papers: Variational approach for the electronic structure …
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
Efficient structural reanalysis for high-rank modification plays an important role in engineering computations which require repeated evaluations of structural responses, such as structural optimization and probabilistic analysis. To…
We propose a high efficiency tomographic scheme to reconstruct an unknown quantum state of the qubits by using a series of quantum nondemolition (QND) measurements. The proposed QND measurements of the qubits are implemented by probing the…
Quantum state tomography is an essential component of modern quantum technology. In application to continuous-variable harmonic-oscilator systems, such as the electromagnetic field, existing tomography methods typically reconstruct the…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional methods, such as complete active space…
The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception. Recently, breakthroughs have been made in the…
We present a novel approach to the regression of quantum mechanical energies based on a scattering transform of an intermediate electron density representation. A scattering transform is a deep convolution network computed with a cascade of…
In this paper we study quantum simulation algorithms on the elastic wave equations using the Schr\"odingerisation method. The Schr\"odingerisation method transforms any linear PDEs into a system of Schr\"odinger-type PDEs -with unitary…
Quantum state tomography, the ability to deduce the density matrix of a quantum system from measured data, is of fundamental importance for the verification of present and future quantum devices. It has been realized in systems with few…
Density matrix perturbation theory (DMPT) is known as a promising alternative to the Rayleigh-Schr\"odinger perturbation theory, in which the sum-over-state (SOS) is replaced by algorithms with perturbed density matrices as the input…
Dissipative effects on a microscopic level are included in the Schr\"odinger equation. When the decay between different local levels as a result of the coupling to a bath, the Schr\"odinger equation no longer conserves energy, but the…
Matrices with the displacement structures of circulant, Toeplitz, and Hankel types as well as matrices with structures generalizing these types are omnipresent in computations of sciences and engineering. In this paper, we present efficient…
Classical shadow tomography offers a scalable route to estimating properties of quantum states, but the resulting reduced density matrices (RDMs) often violate constraints that ensure they represent $N$-electron states -- known as…
A summary is presented of the properties of the coefficient matrices formed by expanding the two-body reduced density matrix in a complete set of two-electron wave functions. Calculating the relationship between the many electron wave…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
The ground-state many-body electron momentum density, which can be probed by x-ray Compton scattering, holds insights into the electronic structure of materials. Comparisons between the measured so-called Compton profiles and the…
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…
We present a class of exponential integrators to compute solutions of the stochastic Schr\"odinger equation arising from the modeling of open quantum systems. In order to be able to implement the methods within the same framework as the…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…