Related papers: Demonstrating that the non orthogonal orbital opti…
We analyze a zeroth-order particle algorithm for the global optimization of a non-convex function, focusing on a variant of Consensus-Based Optimization (CBO) with small but fixed noise intensity. Unlike most previous studies restricted to…
By using the properties of orthogonal polynomials, we present an exact unitary transformation that maps the Hamiltonian of a quantum system coupled linearly to a continuum of bosonic or fermionic modes to a Hamiltonian that describes a…
The unitary coupled cluster (UCC) algorithm is one of the most promising implementations of the variational quantum eigensolver for quantum computers. However, for large systems, the number of UCC factors leads to deep quantum circuits,…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
We present a unified model to describe the dynamics of optical frequency combs (OFCs) in quantum cascade lasers (QCLs), incorporating both ring and Fabry-P\'erot (FP) cavity configurations. The model derives a modified complex…
In the past decade, natural orbital functional (NOF) approximations have emerged as prominent tools for characterizing electron correlation. Despite their effectiveness, these approaches, which rely on natural orbitals and their associated…
The mutual compatibility of the dynamical equations and constraints describing a massive particle of arbitrary spin, though essential for consistency, is generically lost in the presence of interactions. The conventional Lagrangian approach…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
A chiral quark model is described which is regularized in terms of Lorentz invariant non-local interactions. The model is regularized to all loop orders and it ensures the proper quantization of the baryon number. It sustains bound hedgehog…
Nonorthogonal multireference methods can predict statically correlated adiabatic energies while providing chemical insight through the combination of diabatic reference states. However, reaching quantitative accuracy using nonorthogonal…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
Diffusion quantum Monte Carlo (DMC) and coupled cluster theory [CCSD(T)] are widely-employed benchmark methods for noncovalent interactions (NCIs). However, recent studies have reported notable discrepancies across several hydrogen-bonded…
Starting with the first-order singular Lagrangian describing the dynamical system with 2nd-class constraints, the noncommutative quantum mechanics on a curved space is investigated by the constraint star-product quantization formalism of…
The quark-meson coupling (QMC) model, which has been successfully used to describe the properties of both infinite nuclear matter and finite nuclei, is applied to a systematic study of $\Lambda, \Sigma$ and $\Xi$ hypernuclei. Assumptions…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
We show that the Lagrangian for interacting nonrelativistic particles can be coupled to an external gauge field and metric tensor in a way that exhibits a nonrelativistic version of general coordinate invariance. We explore the consequences…
The coupled cluster method (CCM) is one of the most successful and universally applicable techniques in quantum many-body theory. The intrinsic nonlinear and non-perturbative nature of the method is considered to be one of its advantages.…
Optimal control techniques are applied for the decomposition of unitary quantum operations into a sequence of single-qubit gates and entangling operations. To this end, we modify a gradient-ascent algorithm developed for systems of coupled…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…