Related papers: Initial Guesses for Multicomponent Mean-Field Meth…
We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
In the stochastic mean-field (SMF) approach, an ensemble of initial values for a selected set of one-body observables is formed by stochastic sampling from a phase-space distribution that reproduces the initial quantum fluctuations.…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…
A general method is presented for estimating the uncertainty in hybrid models of gravitational waveforms from binary black-hole systems with arbitrary physical parameters, and thence the highest allowable initial orbital frequency for a…
Reconstructing cosmological initial conditions (ICs) from late-time observations is a difficult task, which relies on the use of computationally expensive simulators alongside sophisticated statistical methods to navigate multi-million…
A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of…
We propose a few selected experimental approaches to show that new-generation instruments can give a direct access to significant observables on the density dependence of the symmetry energy in the nuclear equation of state. The form of…
Projective measurement is a commonly used assumption in quantum mechanics. However, advances in quantum measurement techniques allow for partial measurements, which accurately estimate state information while keeping the wavefunction…
Gauss's method of orbit determination (OD) and its variants are among the most popular initial state estimation techniques for astronomers and engineers alike. However, owing to its assumptions regarding the two-body problem, Gauss's method…
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in significantly accelerating charge density prediction, yet…
Recent technological advances may lead to the development of small scale quantum computers capable of solving problems that cannot be tackled with classical computers. A limited number of algorithms has been proposed and their relevance to…
Combining quantum and Bayesian principles leads to optimality in metrology, but the optimisation equations involved are often hard to solve. This work mitigates this problem with a novel class of measurement strategies for quantities…
It is shown that neutrino oscillation processes can be consistently described in the framework of quantum field theory. Namely, the oscillating electron survival probabilities in experiments with neutrino detection by charged-current and…
To estimate accurate voltage phasors from inaccurate voltage magnitude and complex power measurements, the standard approach is to iteratively refine a good initial guess using the Gauss--Newton method. But the nonconvexity of the…
New developments have been brought to our energy-, spin- and parity-dependent nuclear level densities based on the microscopic combinatorial method. Our new calculation is based on the BSkG3 mean-field model which relies on a…
We present an ``orbital'' free density functional theory for computing the quantum ground state of atomic clusters and liquids. Our approach combines the Bohm hydrodynamical description of quantum mechanics with an information theoretical…