相关论文: Assessment of Low Scaling Approximations to EOM-CC…
We demonstrate a prototype of a Focused Ion Beam machine based on the ionization of a laser-cooled cesium beam adapted for imaging and modifying different surfaces in the few-tens nanometer range. Efficient atomic ionization is obtained by…
In this paper we present a convergence rate analysis of inexact variants of several randomized iterative methods. Among the methods studied are: stochastic gradient descent, stochastic Newton, stochastic proximal point and stochastic…
Low-scaling electron correlation theory based on the pair natural orbital approximation, PNO-CCSD(T), has become a powerful computational tool. Motivated by the recent discovery of large errors for organometallic molecules, we assess the…
The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
We herein propose a variant of the projected inexact Levenberg--Marquardt method (ILMM) for solving constrained nonsmooth equations. Since the orthogonal projection onto the feasible set may be computationally expensive, we propose a local…
In this paper, we develop a computational multiscale to solve the parabolic wave approximation with heterogeneous and variable media. Parabolic wave approximation is a technique to approximate the full wave equation. One benefit of the…
The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
We present an investigation into data selection methods for the efficient sampling of configuration space as applied to the development of inter-atomic potentials for scale bridging in molecular dynamics (MD) simulations. This investigation…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
This paper describes a new Monte Carlo method based on a novel stochastic potential switching algorithm. This algorithm enables the equilibrium properties of a system with potential $V$ to be computed using a Monte Carlo simulation for a…
In this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP) and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for atoms and molecules in strong magnetic fields for energies as…
The statistical behavior of the eigenvalues of the sample covariance matrix (SCM) plays a key role in determining the performance of adaptive beamformers (ABF) in presence of noise. This paper presents a method to compute the approximate…
The excitation energies and ionization potentials of the atoms in the first transition series are notoriously difficult to compute accurately. Errors in calculated excitation energies can range from 1--4 eV at the Hartree-Fock level, and…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
The use of partition function zeros in the study of phase transition is growing in the last decade mainly due to improved numerical methods as well as novel formulations and analysis. In this paper the impact of different parameters choice…
We propose and analyze a high fidelity readout scheme for a single instance approach to quantum computing in rare-earth-ion-doped crystals. The scheme is based on using different species of qubit and readout ions, and it is shown that by…
A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field…
This paper provides a small noise approximation for local random center manifolds of a class of stochastic dynamical systems in Euclidean space. An example is presented to illustrate the method.