Related papers: Relaxing strong compatibility at atomistic-continu…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
Quantum control of a system requires the manipulation of quantum states faster than any decoherence rate. For mesoscopic systems, this has so far only been reached by few cryogenic systems. An important milestone towards quantum control is…
Atomically precise donor-based quantum devices are a promising candidate for scalable solid-state quantum computing. Atomically precise design and implementation of the tunnel coupling in these devices is essential to realize gate-tunable…
In this work we present a robust interface coupling algorithm called Compact Interface quasi-Newton (CIQN). It is designed for computationally intensive applications using an MPI multi-code partitioned scheme. The algorithm allows to reuse…
Nonlinear dynamics and safety constraints typically result in a nonlinear programming problem when applying model predictive control to achieve safe output consensus. To avoid the heavy computational burden of solving a nonlinear…
We present novel coupling schemes for partitioned multi-physics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative…
Control Co-Design (CCD) considers the coupled effects of both the plant and control parameters to optimize a system's closed-loop transient performance during the design stage. This paper presents a new method for CCD with guarantees on…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Lattice networks with dissipative interactions can be used to describe the mechanics of discrete meso-structures of materials such as 3D-printed structures and foams. This contribution deals with the crack initiation and propagation in such…
This paper proposes a sequential convex relaxation method for obtaining feasible and near-globally optimal solutions for unit commitment (UC) with AC transmission constraints. First, we develop a second-order cone programming (SOCP)…
The randomized coordinate descent (RCD) method is a classical algorithm with simple, lightweight iterations that is widely used for various optimization problems, including the solution of positive semidefinite linear systems. As a linear…
The quasicontinuum (QC) method, originally proposed by Tadmor, Ortiz and Phillips in 1996, is a computational technique that can efficiently handle regular atomistic lattices by combining continuum and atomistic approaches. In the present…
We present a new analytical approach to the strong electrostatic coupling regime (SC), that can be achieved equivalently at low temperatures, high charges, low dielectric permittivity etc. Two geometries are analyzed in detail: one charged…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
Soft robots were introduced in large part to enable safe, adaptive interaction with the environment, and this interaction relies fundamentally on contact. However, modeling and planning contact-rich interactions for soft robots remain…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
Simulating physical problems involving multi-time scale coupling is challenging due to the need of solving these multi-time scale processes simultaneously. In response to this challenge, this paper proposed an explicit multi-time step…
Model merging aims to integrate the strengths of multiple fine-tuned models into a unified model while preserving task-specific capabilities. Existing methods, represented by task arithmetic, are typically classified into global- and…
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems…
In this paper, we present the combined learning-and-control (CLC) approach, which is a new way to solve optimal control problems with unknown dynamics by unifying model-based control and data-driven learning. The key idea is simple: we…