Related papers: A kinetic Monte Carlo Approach for Boolean Logic F…
External fields can decidedly alter the free energy landscape of soft materials and can be exploited as a powerful tool for the assembly of targeted nanostructures and colloidal materials. Here, we use computer simulations to demonstrate…
Common nonlinear activation functions used in neural networks can cause training difficulties due to the saturation behavior of the activation function, which may hide dependencies that are not visible to vanilla-SGD (using first order…
We propose a novel approach to nonequilibrium real-time dynamics of quantum impurities models coupled to biased non-interacting leads, such as those relevant to quantum transport in nanoscale molecular devices. The method is based on a…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…
We computationally study suspensions of slow and fast active Brownian particles that have undergone motility induced phase separation and are at steady state. Such mixtures, of varying non-zero activity, remain largely unexplored even…
The non-equilibrium tunnel transport processes are considered in a square lattice of metallic nanogranules embedded into insulating host. Based on a simple model with three possible charging states (+,-, or 0) of a granule and three kinetic…
This article presents the implementation of on-chip iontronic circuits via small-scale integration of multiple ionic logic gates made of bi-polar polyelectrolyte diodes. These ionic circuits are analogous to solid-state electronic circuits,…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
We study the nonlinear thermoelectric cooling performance of a quantum spin Hall system. The setup consists of a nanomagnet contacting a Kramers' pair of helical edge states, resulting in a transmission probability with a rich structure…
Random boolean cellular automata are investigated, where each gate has two randomly chosen inputs and is randomly assigned a boolean function of its inputs. The effect of non-uniform distributions on the choice of the boolean functions is…
Colloidal particles with DNA `legs' that can bind reversibly to receptors on a surface can be made to `walk' if there is a gradient in receptor concentration. We use a combination of theory and Monte Carlo simulations to explore how…
We investigate theorerically the non-equilibrium transport through a molecular quantum dot as a function of gate and bias voltage, taking into account the typical situation in molecular electronics. In this respect, our study includes…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
Strain-clocked dipole-coupled nanomagnetic logic is an energy-efficient Boolean logic paradigm whose progress has been stymied by its propensity for high error rates. In an effort to mitigate this problem, we have studied the effect of…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Physical Flow Networks are different infrastructure networks that allow the flow of physical commodities through edges between its constituent nodes. These include power grid, natural gas transmission network, water pipelines etc. In such…
Polyelectrolyte (PE) hydrogels can dynamically respond to external stimuli, such as changes in pH and temperature, which benefits their use for smart materials and nanodevices with tunable properties. We investigate equilibrium…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
We introduce a novel method of efficiently simulating the non-equilibrium steady state of large many-body open quantum systems with highly non-local interactions, based on a variational Monte Carlo optimization of a matrix product operator…
Gold nanoparticles are unique electrocatalysts for oxygen reduction, carbon dioxide reduction, and alcohol oxidation. Electrocatalytic processes are influenced by the interaction with the solvent, yet the direct investigation of the…