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Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable method that can treat xCT states…
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment…
We present domain-based local pair natural orbital M{\o}ller--Plesset second order perturbation theory (DLPNO-MP2) with Born--von K{\'a}rm{\'a}n boundary (BvK) conditions. The approach is based on well-localised Wannier functions in a LCAO…
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle…
This article considers the inverse problem of Magnet resonance electrical impedance tomography (MREIT) in two dimensions. A rigorous mathematical framework for this inverse problem as well as the existing Harmonic $B_z$ Algorithm as a…
We study Euclidean $k$-Means under the Massively Parallel Computation (MPC) model, focusing on the \emph{fully-scalable} setting. Our main result is a fully-scalable $O((\log n/\log\log n)^2)$-approximation in $O(1)$ rounds. Previously,…
A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic orbitals to optimize the expensive tensor…
We proposed and experimentally demonstrated a new hybrid code structure based on the overlapping of two light sources to produce the effect of multi-voltage amplitudes. And we also proposed an efficient polarity reversal threshold (RRT)…
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST molecules facilitate barrierless reverse intersystem…
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is computationally challenging at sufficiently high levels of…
We propose a new splitting method for strong numerical solution of the Cox-Ingersoll-Ross model. For this method, applied over both deterministic and adaptive random meshes, we prove a uniform moment bound and strong error results of order…
A review of the coupled cluster method (CCM) applied to lattice quantum spin systems is presented here. The CCM formalism is explained and an application to the spin-half {\it XXZ} model on the square lattice is presented. Low orders of…
We propose and implement a novel hybrid meta-heuristic optimization algorithm for the identification of non-collinear global ground-states in magnetic systems. The inputs to this optimization scheme are directly from non-collinear density…
We develop the Fourier-Laplace Inversion of the Perturbation Theory (FLIPT), a novel numerically exact "black box" method to compute perturbative expansions of the density matrix with rigorous convergence conditions. Specifically, the FLIPT…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
We present \textsf{ModularSubsetSelection} (MSS), a new algorithm for locally differentially private (LDP) frequency estimation. Given a universe of size $k$ and $n$ users, our $\varepsilon$-LDP mechanism encodes each input via a Residue…
This paper describes an improved mapmaking approach with respect to the one used for the Planck High Frequency Instrument 2018 Legacy release. The algorithm SRoll2 better corrects the known instrumental effects that still affected mostly…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
Following earlier work [Mehta, N.; Martin, J. M. L.; J. Chem. Theory Comput. 2022, 18, acs.jctc.2c00426] that showed how the slow basis set convergence of double hybrid density functional theory can be obviated by the use of F12 explicit…
A sampling algorithm is presented that generates spin glass configurations of the 2D Edwards-Anderson Ising spin glass at finite temperature, with probabilities proportional to their Boltzmann weights. Such an algorithm overcomes the slow…