Related papers: An Efficient scaled opposite-spin MP2 method for p…
A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…
Microwave inverse scattering imaging (MISI) is a crucial computational technique in microwave nondestructive evaluation and near-field microwave sensing systems. However, quantitative reconstruction of high-contrast targets remains a…
We apply a stochastic resolution of identity approximation (sRI) to the CC2 method for excitation energy calculations. A set of stochastic orbitals are employed to decouple the crucial 4-index electron repulsion integrals and optimize the…
We present a many-body expansion (MBE) formulation and implementation for efficient computation of analytical energy gradients from OSV-MP2 theory based on our earlier work (Zhou et al. J. Chem. Theory Comput. 2020, 16, 196-210). The…
Hamiltonian representations based on the sum-of-squares (SOS) hierarchy provide rigorous lower bounds on ground-state energies and facilitate the design of efficient classical and quantum simulation algorithms. This work presents a unified…
In this paper, we investigate a practical structure of reconfigurable intelligent surface (RIS)-based double spatial scattering modulation (DSSM) for millimeter-wave (mmWave) multiple-input multiple-output (MIMO) systems. A suboptimal…
Second-order optimization methods offer superior convergence rates but are often bottlenecked by the wall-clock cost of Hessian computation and factorization. In the moderate-dimensional regime where the full Hessian fits in memory,…
We focus here on a class of fourth-order parabolic equations that can be written as a system of second-order equations by introducing an auxiliary variable. We design a novel second-order fully discrete mixed finite element method to…
Recent advancements in Mixed Integer Optimization (MIO) algorithms, paired with hardware enhancements, have led to significant speedups in resolving MIO problems. These strategies have been utilized for optimal subset selection,…
We discuss the M_T2-kink method to determine the masses of both the dark matter WIMP and its mother particle produced at the LHC. We then introduce a new kinematic variable, the M_T2-Assisted-On-Shell (MAOS) momentum, that provides a…
An implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths as well as ground state analytical gradients is presented. The essential 4-index electron repulsion integrals (ERIs) are contracted with…
We present the application of the recently developed one-body M{\o}ller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent perturbation theory in which a canonical transformation…
We investigate the sensitivity of a recently proposed method for precision measurement [Phys. Rev. Lett. 106, 140502 (2011)], focusing on an implementation based on solid-state spin systems. The scheme amplifies a quantum sensor response to…
With the commissioning of the refurbished adaptive secondary mirror (ASM) for the 6.5-meter MMT Observatory under way, special consideration had to be made to properly calibrate the mirror response functions to generate an interaction…
This paper investigates the reconfigurable intelligent surface (RIS) assisted spatial scattering modulation (SSM) scheme for millimeter-wave (mmWave) multiple-input multiple-output (MIMO) systems, in which line-of-sight (LoS) and…
Real-world physical signals are continuous and high-dimensional, yet the statistical-mechanics machinery of associative memory operates on discrete Ising spins. We bridge this divide through a multilayer Ising framework that couples a…
Convergence with respect to the size of the k-points sampling-grid of the Brillouin zone is the main bottleneck in the calculation of optical spectra of periodic crystals via the Bethe-Salpeter equation (BSE). We tackle this challenge by…
We investigate the efficient combination of the canonical polyadic decomposition (CPD) and tensor hyper-contraction (THC) approaches. We first present a novel low-cost CPD solver which leverages a precomputed THC factorization of an…
In this paper, we present a parallel algorithm for Monte Carlo simulation of the 2D Ising Model to perform efficiently on a cluster computer using MPI. We use C++ programming language to implement the algorithm. In our algorithm, every…
The calculation of the MP2 correlation energy for extended systems can be viewed as a multi-dimensional integral in the thermodynamic limit, and the standard method for evaluating the MP2 energy can be viewed as a trapezoidal quadrature…