Related papers: MP2-based composite extrapolation schemes can pred…
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order M{\o}ller-Plesset perturbation theory (MP2) energies. The working equations are formulated in terms of the usual intermediates of…
Embedding techniques have become essential components of large databases in the deep learning era. By encoding discrete entities, such as words, items, or graph nodes, into continuous vector spaces, embeddings facilitate more efficient…
We present a fast method for estimating the cosmic microwave background polarization power spectra using unbiased estimates of heuristically-weighted correlation functions. This extends the O(N_pix^(3/2)) method of Szapudi et al. (2001) to…
Recent advances in the use of High-Resolution Cross-Correlation Spectroscopy (HRCCS) to detect molecular species in exoplanet atmospheres, presents a new challenge for the accuracy of reference spectroscopic line lists. While parent…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
An infinite projected entangled-pair state (iPEPS) is a variational tensor network ansatz for 2D wave functions in the thermodynamic limit where the accuracy can be systematically controlled by the bond dimension $D$. We show that for the…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
The homogeneous electron gas is a system which has many applications in chemistry and physics. However, its infinite nature makes studies at the many-body level complicated due to long computational run times. Because it is size extensive,…
Optical properties of multilayer semi-conductor nano-emitters are crucially dependent on the relative energy levelsof their different components. For core/shell quantum dots, the relative energy difference between conduction bandedge of…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
We describe and implement an exact, flexible, and computationally efficient algorithm for joint component separation and CMB power spectrum estimation, building on a Gibbs sampling framework. Two essential new features are 1) conditional…
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$) is a promising technique to compute accurate core-electron binding energies (BEs).…
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…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
The accurate determination of the preferred ${\rm Si}_{12}{\rm C}_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related polymer structures which are anticipated to be highly…