相关论文: Error estimate of the u-series method for molecula…
Safety-critical navigation applications require that estimation errors be reliably quantified and bounded. This can be challenging for linear dynamic systems if the process noise or measurement errors have uncertain time correlation. In…
Discrete-state, continuous-time Markov models are widely used in the modeling of biochemical reaction networks. Their complexity often precludes analytic solution, and we rely on stochastic simulation algorithms to estimate system…
In this paper, we present a method for the Hamiltonian simulation in the context of eigenvalue estimation problems which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we…
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles calculations. However, the comparison of the different Coulomb…
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…
Coulomb excitation is a standard method used to extract quadrupole excitation strengths of even-even nuclei. In typical analyses the reaction is assumed to be one-step, Coulomb only, and is treated within a semi-classical model. In this…
Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms.…
The truncation and approximation errors for the set of numerical solutions computed by methods based on the algorithms of different structure are calculated and analyzed for the case of the two-dimensional steady inviscid compressible flow.…
Gaining insights from realistic dynamical models of biochemical systems can be challenging given their large number of state variables. Model reduction techniques can mitigate this by decreasing complexity by mapping the model onto a…
The Coulomb logarithm often enters various plasma models and simulation methods for computing the transport and relaxation properties of plasmas. Traditionally, a classical pair collision picture was used to calculate the Coulomb logarithm…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
Motivated by a recent result of Daskalakis et al. 2018, we analyze the population version of Expectation-Maximization (EM) algorithm for the case of \textit{truncated} mixtures of two Gaussians. Truncated samples from a $d$-dimensional…
We derive a priori error of the Godunov method for the multidimensional Euler system of gas dynamics. To this end we apply the relative energy principle and estimate the distance between the numerical solution and the strong solution. This…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
The Lagrange-mesh method is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature. Although this method provides accurate results in many problems with small number of mesh…
We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent…
Within Bayesian state estimation, considerable effort has been devoted to incorporating constraints into state estimation for process optimization, state monitoring, fault detection and control. Nonetheless, in the domain of state-space…
We provide in this paper simulation algorithms for one-sided and two-sided truncated normal distributions. These algorithms are then used to simulate multivariate normal variables with restricted parameter space for any covariance…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
The truncation errors in equations of state (EOSs) of nuclear matter derived from the chiral nucleon-nucleon ($NN$) potentials at different expansion orders are analyzed by a Bayesian model. These EOSs are expanded as functions of a…