相关论文: Orthogonally Constrained Orbital Optimization: ass…

A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…

It is shown that local distinguishability of orthogonal mixed states can be completely characterized by local distinguishability of their supports irrespective of entanglement and mixedness of the states. This leads to two kinds of upper…

Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…

In this paper, we propose a new approach to design globally convergent reduced-order observers for nonlinear control systems via contraction analysis and convex optimization. Despite the fact that contraction is a concept naturally suitable…

The impossibility of deterministic and error-free discrimination among nonorthogonal quantum states lies at the core of quantum theory and constitutes a primitive for secure quantum communication. Demanding determinism leads to errors,…

We propose an interferometric method for statistically discriminating between nonorthogonal states in high dimensional Hilbert spaces for use in quantum information processing. The method is illustrated for the case of photon orbital…

In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…

We apply two recent generalizations of monotonically convergent optimization algorithms to the control of molecular orientation by laser fields. We show how to minimize the control duration by a step-wise optimization and maximize the…

Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…

In order to clarify a crucial role of orbital degree of freedom in geometrically frustrated systems, we investigate both ground- and excited-state properties of the e_g-orbital degenerate Hubbard model on two kinds of lattices, ladder and…

Four-body systems are studied using an effective field theory with two- and three-body contact interactions. A method to systematically address deep trimers (three-body bound states that are more tightly bound than four-body bound/resonant…

The amount of correlation attainable between the components of a quantum system is constrained if the system is closed. We provide some examples, largely from the field of quantum thermodynamics, where knowing the maximal possible variation…

This paper is about computationally tractable methods for power system parameter estimation and Optimal Experiment Design (OED). Here, the main motivation is that OED has the potential to significantly increase the accuracy of power system…

Optimal control theory is developed for the task of obtaining a primary objective in a subspace of the Hilbert space while avoiding other subspaces of the Hilbert space. The primary objective can be a state-to-state transition or a unitary…

We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent…

Choosing a basis set is the first step of a quantum chemistry calculation and it sets its maximum accuracy. This choice of orbitals is limited by strong technical constraints as one must be able to compute a large number of six dimensional…

We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the…

In this article we analyze the optimal control strategy for rotating a monitored qubit from an initial pure state to an orthogonal state in minimum time. This strategy is described for two different cost functions of interest which do not…

Orthogonality constraints naturally appear in many machine learning problems, from principal component analysis to robust neural network training. They are usually solved using Riemannian optimization algorithms, which minimize the…

The paper studies a class of quadratic optimal control problems for partially observable linear dynamical systems. In contrast to the full information case, the control is required to be adapted to the filtration generated by the…