Related papers: Optimal molecular alignment and orientation throug…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We use the numerical gradient ascent method from optimal control theory to extend efficient photon storage in Lambda-type media to previously inaccessible regimes and to provide simple intuitive explanations for our optimization techniques.…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
When the background density in a bounded plasma is modulated in time, discrete modes become coupled. Interestingly, for appropriately chosen modulations, the average plasmon energy might be made to grow in a ladder-like manner, achieving…
We propose a mean-field optimal control problem for the parameter identification of a given pattern. The cost functional is based on the Wasserstein distance between the probability measures of the modeled and the desired patterns. The…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
Standard optimal control methods perform optimization in the time domain. However, many experimental settings demand the expression of the control signal as a superposition of given waveforms, a case that cannot easily be accommodated using…
We propose a simple iterative algorithm to construct the optimal multi-configuration approximation of an $N$-fermion wave function. That is, $M\geq N $ single-particle orbitals are sought iteratively so that the projection of the given wave…
We develop energy efficient, continuous microwave schemes to couple electron and nuclear spins, using phase or amplitude modulation to bridge their frequency difference. These controls have promising applications in biological systems,…
Inducing and controlling the ultrafast molecular rotational dynamics using shaped laser fields is essential in numerous applications. Several approaches exist that allow following the coherent molecular motion in real-time, including…
We discuss the electronic transport through molecules in the Kondo regime. We concentrate here on the influence of molecular vibrations. Two types of vibrations are investigated: (i) the breathing internal molecular modes, where the…
Controlling molecular reactivity by shaped laser pulses is a long-standing goal in chemistry. Here we suggest a direct optimal control approach which combines external pulse optimization with other control parameters arising in the upcoming…
Parameters of localization are defined in the lab and rotating frame for solutions of the Dirac equation in the field of a traveling circularly polarized electromagnetic wave and constant magnetic field. The radius of localization is of the…
mRNA technology has revolutionized vaccine development, protein replacement therapies, and cancer immunotherapies, offering rapid production and precise control over sequence and efficacy. However, the inherent instability of mRNA poses…
We report the first experimental observation of non-adiabatic field-free orientation of a heteronuclear diatomic molecule (CO) induced by an intense two-color (800 and 400 nm) femtosecond laser field. We monitor orientation by measuring…
Electric field induced collective reorientation of nematic molecules placed between two flat parallel electrodes is of importance for both fundamental science and practical applications. This reorientation is either homogeneous over the…
Purpose: Despite decades of collective experience, radiofrequency coil optimization for MR has remained a largely empirical process, with clear insight into what might constitute truly task-optimal, as opposed to merely 'good,' coil…
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…
We theoretically investigate how one can achieve a preferred rotational direction for the case of a simple electrostatic motor. The motor is composed by a rotor and two electronic reservoirs. Electronic islands on the rotor can exchange…
The question of how "smart" active agents, like insects, microorganisms, or future colloidal robots need to steer to optimally reach or discover a target, such as an odor source, food, or a cancer cell in a complex environment has recently…