相关论文: Accounting for the Quantum Capacitance of Graphite…
A major practical barrier for implementing carbon-based electrode arrays with high device-packing density is to ensure large, predictable, and homogeneous sensitivities across the array. Overcoming this barrier depends on quantitative…
Simulating electrified metal/water interfaces with explicit solvent under constant potential is essential for understanding electrochemical processes, yet remains prohibitively expensive with ab initio methods. We present TRECI, a…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Graphene nanostructures exhibit an intrinsic advantage in relation to the gate delay in three-terminal devices and provide additional benefits when operate in the quantum capacitance limit. In this paper, we developed a simple model that…
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In catalytic systems comprised of complex…
We analyze the nonlinear voltage dependence of elelctrochemical capacitance for nano-scale conductors. This voltage dependence is due to finite density of states of the conductors. We derive an exact expression for the electrochemical…
Trapped ions offer long internal state (spin) coherence times and strong inter-particle interactions mediated by the Coulomb force. This makes them interesting candidates for quantum simulation of coupled lattices. To this end it is…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
Battery management systems may rely on mathematical models to provide higher performance than standard charging protocols. Electrochemical models allow us to capture the phenomena occurring inside a lithium-ion cell and therefore, could be…
We explore the potential for hybrid development of quantum hardware where currently available quantum computers simulate open Cavity Quantum Electrodynamical (CQED) systems for applications in optical quantum communication, simulation and…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Quantum electrodynamics coupled-cluster (QED-CC) theory is used to model vacuum-field-induced changes to ground-state properties of a series of sodium halide compounds (NaX, X = F, Cl, Br, I) strongly coupled to an optical cavity.…
The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capacitance? Essential questions key to ab-initio simulations of…