相关论文: Canonical and DLPNO-based composite wavefunction m…

The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…

Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled-cluster data, particularly CCSD(T), have emerged as a…

We survey functional analytic methods for studying subwavelength resonator systems. In particular, rigorous discrete approximations of Helmholtz scattering problems are derived in an asymptotic subwavelength regime. This is achieved by…

We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, GaN, and InN in the zinc-blende and wurtzite phases employing…

In computer vision, convolutional networks (CNNs) often adopts pooling to enlarge receptive field which has the advantage of low computational complexity. However, pooling can cause information loss and thus is detrimental to further…

Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…

Variational methods have proven to be excellent tools to approximate ground states of complex many body Hamiltonians. Generic tools like neural networks are extremely powerful, but their parameters are not necessarily physically motivated.…

Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence…

Gravitational wave searches rely on a combination of methods, including matched filtering, coherent analyses, and more recent machine learning based pipelines. For compact binary coalescences, where signals originate from the relativistic…

We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…

Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for systematic examination of possible sources of…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…

This work presents a purely data-driven, wavelet-based framework for modal identification and reduced-order modeling of mechanical systems with assumed linear dynamics characterized by closely spaced modes with classical or non-classical…

Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…

We introduce a highly-parallelizable architecture for estimating parameters of compact binary coalescence using gravitational-wave data and waveform models. Using a spherical harmonic mode decomposition, the waveform is expressed as a sum…

In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…

Recently, the $GW$ approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, $GW$ fails to accurately predict shake-up satellite features, which arise…

Code CFTs are 2d conformal field theories defined by error-correcting codes. Recently, Dymarsky and Shapere generalized the construction of code CFTs to include quantum error-correcting codes. In this paper, we explore this connection at…