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Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
Electrochemical Impedance Spectroscopy (EIS) and Equivalent Circuit Models (ECMs) are widely used to characterize the impedance and estimate parameters of electrochemical systems such as batteries. We use a generic ECM with ten parameters…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We demonstrate the use of a variational method to determine a quantitative lower bound on the rate of convergence of Markov Chain Monte Carlo (MCMC) algorithms as a function of the target density and proposal density. The bound relies on…
Equivalent Circuit Model(ECM)has been widelyused in battery modeling and state estimation because of itssimplicity, stability and interpretability.However, ECM maygenerate large estimation errors in extreme working conditionssuch as…
We study the accuracy of several alternative semiclassical methods by computing analytically the energy levels for many large classes of exactly solvable shape invariant potentials. For these potentials, the ground state energies computed…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
We propose a quantum-classical hybrid variational algorithm, the quantum orbital minimization method (qOMM), for obtaining the ground state and low-lying excited states of a Hermitian operator. Given parameterized ansatz circuits…
Low rank matrix approximations appear in a number of scientific computing applications. We consider the Nystr\"{o}m method for approximating a positive semidefinite matrix $A$. In the case that $A$ is very large or its entries can only be…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
Many quantum algorithms involve the evaluation of expectation values. Optimal strategies for estimating a single expectation value are known, requiring a number of state preparations that scales with the target error $\varepsilon$ as…
In this paper we study the expectation maximization (EM) technique for one-bit MIMO-OFDM detection (OMOD). Arising from the recent interest in massive MIMO with one-bit analog-to-digital converters, OMOD is a massive-scale problem. EM is an…
The recently developed energy conserving semi-implicit method (ECsim) for PIC simulation is applied to multiple scale problems where the electron-scale physics needs to be only partially retained and the interest is on the macroscopic or…
In this paper, we calculate some of the polarized neutron matter properties, using the lowest order constrained variational method with the $AV_{18}$ potential and employing a microscopic point of view. A comparison is also made between our…
This study evaluates numerical discretization methods for the Single Particle Model (SPM) used in electrochemical modeling. The methods include the Finite Difference Method (FDM), spectral methods, Pad\'e approximation, and parabolic…
The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…
We gather and examine in detail gate decomposition techniques for continuous-variable quantum computers and also introduce some new techniques which expand on these methods. Both exact and approximate decomposition methods are studied and…
We show that we can predict the first ionization energy of the carbon atom to within 0.872 cm$^{-1}$ of the experimental value. This is an improvement of more than a factor of 6.5 over the preceding best prediction in [Phys. Rev. A 81,…
We implement a full nonlinear optimization method to fit continuum states with complex Gaussians. The application to a set of regular scattering Coulomb functions allows us to validate the numerical feasibility, to explore the range of…
This paper presents an algorithm to optimize the parameters of power systems equivalents to enhance the accuracy of the DC power flow approximation in reduced networks. Based on a zonal division of the network, the algorithm produces a…