相关论文: Orthogonally Constrained Orbital Optimization: ass…
Standard variational methods tend to obtain upper bounds on the ground state energy of quantum many-body systems. Here we study a complementary method that determines lower bounds on the ground state energy in a systematic fashion, scales…
The energetic optimization problem, e.g., searching for the optimal switch- ing protocol of certain system parameters to minimize the input work, has been extensively studied by stochastic thermodynamics. In current work, we study this…
Motivated by emerging applications in machine learning, we consider an optimization problem in a general form where the gradient of the objective function is available through a biased stochastic oracle. We assume a bias-control parameter…
We develop lower bounds for the energy of configurations in $\mathbb{R}^d$ periodic with respect to a lattice. In certain cases, the construction of sharp bounds can be formulated as a finite dimensional, multivariate polynomial…
In this paper, we consider optimization problems w.r.t. to pairs of orthogonal matrices $XY = I$. Problems of this form arise in several applications such as finding shape correspondence in computer graphics. We show that the space of such…
For one-dimensional systems with delta-contact interactions, the convergence of the exact-diagonalization method is tested with a basis of harmonic oscillator eigenfunctions with frequency $\Omega$ optimized through the minimization of the…
The computation of quantum entanglement can be formulated as a high-dimensional nonconvex optimization problem with orthogonality constraints. In this work, we propose structure-preserving consensus-based optimization (CBO) methods for…
We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
A common representation of a three dimensional object in computer applications, such as graphics and design, is in the form of a triangular mesh. In many instances, individual or groups of triangles in such representation need to satisfy…
We study stochastic optimization algorithms for constrained nonconvex stochastic optimization problems with Markovian data. In particular, we focus on the case when the transition kernel of the Markov chain is state-dependent. Such…
We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d$^n$ transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration…
The Configuration Interaction (CI) method using a very large Laguerre orbital basis is applied to the calculation of the He ground state. The largest calculations included a minimum of 35 radial orbitals for each l ranging from 0 to 12…
We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…
Optimization problems with convex quadratic cost and polyhedral constraints are ubiquitous in signal processing, automatic control and decision-making. We consider here an enlarged problem class that allows to encode logical conditions and…
An introduction to the application of combinatorial optimization methods to ground state calculations of frustrated, disordered systems is given. We discuss the interface problem in the random bond Ising ferromagnet, the random field Ising…
Inspired by recent advances in the manipulation of superconducting circuits coupled to mechanical modes in the quantum regime, we propose a protocol for generating superpositions of orthogonally squeezed states in a quantum harmonic…
Optimal control theory is a versatile tool that presents a route to significantly improving figures of merit for quantum information tasks. We combine it here with the geometric theory for local equivalence classes of two-qubit operations…
We investigate the entanglement properties of pure quantum states describing $n$ qubits. We characterize all multipartite states which can be maximally entangled to local auxiliary systems using controlled operations. A state has this…
Because the distant retrograde orbits dynamics inherently depends on special functions, approximate analytical solutions in the literature are commonly constrained to providing rough approximations of the qualitative behavior. We rely on…