Related papers: Factorized electron-nuclear dynamics with effectiv…
Simulating the time-dynamics of quantum many-body systems was the original use of quantum computers proposed by Feynman, motivated by the critical role of quantum interactions between electrons in the properties of materials and molecules.…
In recent years impressive progress has been made in the development of highly accurate energy density functionals, which allow to treat medium-heavy nuclei. In this approach one tries to describe not only the ground state but also the…
Computational chemistry at the atomic level has largely branched into two major fields, one based on quantum mechanics and the other on molecular mechanics using classical force fields. Because of high computational costs, quantum…
Realistic NN interactions and many-body approaches have been used to calculate ground-state properties of nuclei with A=3, 4, 12, 16, 40, with particular emphasis on various kinds of momentum distributions. It is shown that at proper values…
Context. The magnetic field in the solar atmosphere continually reconnects and accelerates charged particles to high energies. Simulations of the atmosphere in three dimensions that include the effects of accelerated particles can aid our…
Quantum nuclear dynamics with wavepacket time-evolution is classically intractable and viewed as a promising avenue for quantum information processing. Here, we use an IonQ 11-qubit trapped-ion quantum computer, Harmony, to study the…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
A general approach to analyze the electrodynamics of nuclear matter in bulk is presented using the relativistic Thomas-Fermi equation generalizing to the case of $N \simeq (m_{\rm Planck}/m_n)^3$ nucleons of mass $m_n$ the approach well…
We propose a semi-classical approach based on the Vlasov equation to describe the time-dependent electronic dynamics in a bulk simple metal under an ultrashort intense laser pulse. We include in the effective potential not only the ionic…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
A new class of analytic and parameter-free, strongly correlated wave functions of simple functional form is derived for few electrons in two-dimensional quantum dots under high magnetic fields. These wave functions are constructed through…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
Recent developments in theoretical modeling and in computational power have allowed us to make significant progress on a goal not achieved yet in nuclear theory: a fully microscopic theory of nuclear fission. The complete microscopic…
Interference is a universal consequence of superposition, yet in composite quantum systems it can encode correlations between subsystems. We show that in coupled electron-nuclear dynamics, interference in the nuclear density can arise…
Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…
Entanglement may be considered a resource for quantum-information processing, as the origin of robust and universal equilibrium behaviour, but also as a limit to the validity of an effective potential approach, in which the influence of…
We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
By considering momentum transfer in the Fermi constraint procedure, the stability of the initial nuclei and fragments produced in heavy-ion collisions can be further improved in the quantum molecular dynamics simulations. The case of the…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…