Related papers: Electrode Potential Dependent Differential Capacit…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
Engineering molecular systems that exhibit complex behavior requires the design of kinetic barriers. For example, an effective catalytic pathway must have a large barrier when the catalyst is absent. While programming such energy barriers…
The dependencies of charged particle pseudorapidity density and transverse energy pseudorapidity density at midrapidity on the collision energy and on the number of nucleon participants, or centrality, measured in nucleus-nucleus collisions…
Electrostatic confinement in semiconductors provides a flexible platform for the emulation of interacting electrons in a two-dimensional lattice, including in the presence of gauge fields. This combination offers the potential to realize a…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
We demonstrate how machine-learning based interatomic potentials can be used to model guest atoms in host structures. Specifically, we generate Gaussian approximation potential (GAP) models for the interaction of lithium atoms with…
We present numerical results on the static quark--anti-quark grand canonical potential in full QCD at non-vanishing temperature ($T$) and quark chemical potential ($\mu$). Non-zero $\mu$-s are reached by means of multi-parameter…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Electrostatic reaction inhibition in heterogeneous catalysis emerges if charged reactants and products are adsorbed on the catalyst and thus repel the approaching reactants. In this work, we study the effects of electrostatic inhibition on…
At sufficiently low temperature, without requiring any numerical data at finite real chemical potential, we can clarify the canonical partition function with fixed quark number via the imaginary chemical potential region with few ansatzs.…
While offering unprecedented resolution of atomic and electronic structure, Scanning Probe Microscopy techniques have found greater challenges in providing reliable electrostatic characterization at the same scale. In this work, we…
Quantum-rate theory defines a quantum mechanical rate $\nu$ that complies with the Planck--Einstein relationship $E = h\nu$, where $\nu = e^2/hC_q$ is a frequency associated with the quantum capacitance $C_q$, and $E = e^2/C_q$ is the…
The fabrication of electrochemical double-layer capacitors (EDLCs) with high areal capacitance relies on the use of elevated mass loadings of highly porous active materials. Herein, we demonstrate a high-throughput manufacturing of…