Related papers: iOI: an Iterative Orbital Interaction Approach for…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue…
We continue our investigation of multi-partite open quantum systems comprising layers of structure using the atom-field-medium interactions as a familiarly important example. Same as in Paper I~\cite{HH24} we consider a system of $N$…
We propose a fast and non-destructive spectroscopic method for single molecular ions that implements quantum logic schemes between an atomic ion and the molecular ion of interest. Our proposal relies on a hybrid coherent manipulation of the…
The resilience of quantum entanglement under irreversible, energy-transferring interactions remains a fundamental question in quantum foundations and emerging quantum technologies. We develop a fully microscopic quantum electrodynamics…
Isolating neutral and charged particles from the environment is essential in precision experiments. For decades, this has been achieved by trapping ions with radio-frequency (rf) fields and neutral particles with optical fields. Recently,…
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The…
The Iterative Filtering method is a technique aimed at the decomposition of non-stationary and non-linear signals into simple oscillatory components. This method, proposed a decade ago as an alternative technique to the Empirical Mode…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In…
A general technique for the periodic orbit quantization of systems with near-integrable to mixed regular-chaotic dynamics is introduced. A small set of periodic orbits is sufficient for the construction of the semiclassical recurrence…
The classical homotopy optimization approach has the potential to deal with highly nonlinear landscape, such as the energy landscape of QAOA problems. Following this motivation, we introduce Hamiltonian-Oriented Homotopy QAOA (HOHo-QAOA),…
Accessing coherences is key to fully understand and control ultrafast dynamics of complex quantum systems like molecules. Most photochemical processes are mediated by conical intersections (CIs), which generate coherences between electronic…
We present a novel method to compute unstable periodic orbits (UPOs) that optimize the infinite-time average of a given quantity for polynomial ODE systems. The UPO search procedure relies on polynomial optimization to construct nonnegative…
We introduce an iterative method to search for time-optimal Hamiltonians that drive a quantum system between two arbitrary, and in general mixed, quantum states. The method is based on the idea of progressively improving the efficiency of…
Combinatorial optimization problems have a broad range of applications and map to physical systems with complex dynamics. Among them, the 3-SAT problem is prominent due to its NP-complete nature. In physics terms, its solution corresponds…
Discovering configurations that are both high-utility and structurally diverse under expensive black-box evaluation and strict query budgets remains a central challenge in data-driven discovery. Many classical optimizers concentrate on…
We present a new method for coherent control of trapped ion qubits in separate interaction regions of a multi-zone trap by simultaneously applying an electric field and a spin-dependent gradient. Both the phase and amplitude of the…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
We investigate the multiphoton ionization of hydrogen driven by a strong bichromatic microwave field. In a regime where classical and quantum simulations agree, periodic orbit analysis captures the mechanism: Through the linear stability of…