Related papers: Freeze-and-release direct optimization method for …
Optimization methods have been broadly applied to two classes of objects viz. (i) modeling and description of data and (ii) the determination of the stationary points of functions. Here, a theoretical basis is developed that optimizes an…
A possible mechanism of electronic phase separation in the systems with orbital ordering is analyzed. We suggest a simple model taking into account an interplay between the delocalization of charge carriers introduced by doping and the…
Variational methods have been widely used in soft matter physics for both static and dynamic problems. These methods are mostly based on two variational principles: the variational principle of minimum free energy (MFEVP) and Onsager's…
A framework for performing event-driven, adaptive time step simulations of systems of rigid bodies interacting under stepped or terraced potentials in which the potential energy is only allowed to have discrete values is outlined. The…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
We present an efficient transcription method for highly oscillatory optimal control problems. For these problems, the optimal state trajectory consists of fast oscillations that change slowly over the time horizon. Out of a large number of…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
We extend our hybrid linear-method/accelerated-descent variational Monte Carlo optimization approach to excited states and investigate its efficacy in double excitations. In addition to showing a superior statistical efficiency when…
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…
Modern optimal control theory involves adjoining the already known equations of motion of a dynamic system to the objective function using dynamic costates; this is done in order to constrain the optimal control solutions to satisfy the…
Trajectory optimization of low-thrust perturbed orbit rendezvous is a crucial technology for space missions in low Earth orbits, which is difficult to solve due to its initial value sensitivity, especially when the transfer trajectory has…
Numerically robust algorithmic formulations suitable for rate-independent crystal plasticity are presented. They cover classic local models as well as gradient-enhanced theories in which the gradients of the plastic slips are incorporated…
In this work, the problem of optimizing damper positions in vibrational systems is investigated. The objective is to determine the positions of external dampers in such a way that the influence of the input on the output is minimized. The…
We consider the primal and dual forms of the optimality conditions for PDE-contrained optimization problems arising in Data-Driven Computational Mechanics when specialized to the reaction-diffusion context. Starting with the continuous…
Euler's elastica model has a wide range of applications in Image Processing and Computer Vision. However, the non-convexity, the non-smoothness and the nonlinearity of the associated energy functional make its minimization a challenging…
A wide variety of dissipative state preparation schemes suffer from a basic time-entanglement tradeoff: the more entangled the steady state, the slower the relaxation to the steady state. Here, we show how a minimal kind of adaptive…
We introduce a variational algorithm to estimate the likelihood of a rare event within a nonequilibrium molecular dynamics simulation through the evaluation of an optimal control force. Optimization of a control force within a chosen basis…
We present an effective numerical procedure, which is based on the computational scheme from [Heid et al., arXiv:1906.06954], for the numerical approximation of excited states of Schr\"odingers equation. In particular, this procedure…
Optimizing open quantum system evolution is an important step on the way to achieving quantum computing and quantum thermodynamic tasks. In this article, we approach optimisation via variational principles and derive an open quantum system…
An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…