Related papers: Self-consistent vertex corrected $GW$ with static …
We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our…
An improved PV-reduction method for one-loop integrals with auxiliary vector $R$ has been proposed in \cite{Feng:2021enk,Hu:2021nia}. It has also been shown that the new method is a self-completed method in \cite{Feng:2022uqp}. Analytic…
This paper introduces EXaCTz, a parallel algorithm that concurrently preserves extremum graphs and contour trees in lossy-compressed scalar field data. While error-bounded lossy compression is essential for large-scale scientific…
In this paper we discuss the production of a heavy scalar MSSM Higgs boson H and its subsequent decays into pairs of electroweak gauge bosons WW and ZZ. We perform a scan over the relevant MSSM parameters, using constraints from direct…
Top quark decays are of particular interest as a mean to test the standard model (SM) predictions, both for the dominant ($t\to b+W$) and rare decays ($t\to q+W, cV, cVV,c\phi^0,bWZ$). As the latter are highly suppressed, they become an…
The smoothed-particle hydrodynamics (SPH) technique is a numerical method for solving gas-dynamical problems. It has been applied to simulate the evolution of a wide variety of astrophysical systems. The method has a second-order accuracy,…
The least-squares tensor hypercontraction (LS-THC) approach is a promising method of reducing the high polynomial scaling of wavefunction methods, for example those based on many-body perturbation theory or coupled cluster. Here, we focus…
We present a comprehensive convergence analysis for Self-Consistent Field (SCF) iteration to solve a class of nonlinear eigenvalue problems with eigenvector-dependency (NEPv). Using a tangent-angle matrix as an intermediate measure for…
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides…
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 accurate prediction of ionization potentials (IPs) is central to understanding molecular reactivity, redox behavior, and spectroscopic properties. While vertical IPs can be accessed directly from electronic excitations at fixed nuclear…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
Observations of TeV emission from early gamma-ray burst (GRB) afterglows revealed the long sought for inverse Compton (IC) upscattering of the lower energy synchrotron. However, it turned out that the long hoped for ability to easily…
We propose a novel penalty method framework for the non-self-adjoint topology optimization problems, taking compliant mechanism problems as an example, by incorporating a convex nonlocal perimeter approximation scheme. We rigorously analyze…
In this paper, we focus on solving a sequence of linear systems with an identical (or similar) coefficient matrix. For this type of problems, we investigate the subspace correction and deflation methods, which use an auxiliary matrix…
Randomized numerical linear algebra is proved to bridge theoretical advancements to offer scalable solutions for approximating tensor decomposition. This paper introduces fast randomized algorithms for solving the fixed Tucker-rank problem…
Motivated by approximation Bayesian computation using mean-field variational approximation and the computation of equilibrium in multi-species systems with cross-interaction, this paper investigates the composite geodesically convex…
This paper proposes a novel real-time algorithm for controlling wave energy converters (WECs). We begin with the economic model predictive control (MPC) problem formulation and apply a novel, first-order optimization algorithm inspired by…
We present an accurate approach to compute X-ray photoelectron spectra based on the $GW$ Green's function method, that overcomes shortcomings of common density functional theory approaches. $GW$ has become a popular tool to compute valence…