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Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…
Recently several methods were proposed for sparse optimization which make careful use of second-order information [10, 28, 16, 3] to improve local convergence rates. These methods construct a composite quadratic approximation using Hessian…
The entropic way of formulating Heisenberg's uncertainty principle not only plays a fundamental role in applications of quantum information theory but also is essential for manifesting genuine nonclassical features of quantum systems. In…
In this paper, we present convergence guarantees for a modified trust-region method designed for minimizing objective functions whose value and gradient and Hessian estimates are computed with noise. These estimates are produced by generic…
Photons mediate long-range optomechanical forces between atoms in high finesse resonators, which can induce the formation of ordered spatial patterns. When a transverse laser drives the atoms, the system undergoes a second order phase…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
The purpose of this letter is to show that a rotation of Hartree-Fock canonical orbitals which minimizes the lowest eigenvalues of a configuration interaction calculation limited to the mono-excitated configurations from a given orbital…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
The Thomas-Fermi approximation is a powerful method that has been widely used to describe atomic structures, finite nuclei, and nonuniform matter in supernovae and neutron-star crusts. Nonuniform nuclear matter at subnuclear density is…
In this paper we present a novel quasi-Newton algorithm for use in stochastic optimisation. Quasi-Newton methods have had an enormous impact on deterministic optimisation problems because they afford rapid convergence and computationally…
The recent improvement in experimental capabilities for interrogating and controlling molecular systems with ultrafast coherent light sources calls for the development of theoretical approaches that can accurately and efficiently treat…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
Bayesian parameter estimation provides a systematic approach to compare heavy ion collision models with measurements, leading to constraints on the properties of nuclear matter with proper accounting of experimental and theoretical…
This article gives a new insight of kernel-based (approximation) methods to solve the high-dimensional stochastic partial differential equations. We will combine the techniques of meshfree approximation and kriging interpolation to extend…
Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
This paper presents a novel formulation and solution of orbit determination over finite time horizons as a learning problem. We present an approach to orbit determination under very broad conditions that are satisfied for n-body problems.…
The composition in terms of nuclear species of the primary cosmic ray flux is largely uncertain in the knee region and above, where only indirect measurements are available. The predicted fluxes of high-energy leptons from cosmic ray air…
Recent advancements in optical tweezers enable the trapping of arbitrary numbers of neutral atoms and molecules, even arrays of tweezers with variable geometry can be realized. These fascinating breakthroughs require novel full-dimensional…