相关论文: Third-order many-body expansion of OSV-MP2 wavefun…

Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic structure can be derived. In the present work, we present…

The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…

In a recent Letter [Phys. Rev. Lett. 130, 246402 (2023)], Gleis, Li, and von Delft present an algorithm for expanding the bond dimension of a Matrix Product State wave function, giving accuracy similar to 2-site DMRG, but computationally…

Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree-Fock and density functional…

We report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta $l$ and varying degrees of contraction for graphical…

We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order M{\o}ller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity approximation (RI) combined with the…

We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G$_0$W$_0$ and the Bethe Salpeter equation (BSE), for hybrid density functional theory…

In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…

We consider the classical molecular beam epitaxy (MBE) model with logarithmic type potential known as no-slope-selection. We employ a third order backward differentiation (BDF3) in time with implicit treatment of the surface diffusion term.…

Accurate waveform models for coalescing binaries on eccentric orbits are crucial for avoiding biases in the analysis of eccentric gravitational-wave signals. The effective-one-body (EOB) formalism combines various analytical approximation…

Optical coherence elastography (OCE) is a powerful non-invasive imaging technique for high-resolution assessment of tissue elasticity and viscoelasticity. Accurate characterization of viscoelastic properties requires estimating shear wave…

This paper is concerned with the theory, construction and application of variable-stepsize implicit Peer two-step methods that are super-convergent for variable stepsizes, i.e., preserve their classical order achieved for uniform stepsizes…

In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref. [S. Yalouz et al. ,Quantum Sci. Technol. 6, 024004…

We develop a variational approach at finite temperature that incorporates many-body correlation self-consistently. The grand potential is constructed in terms of Green's function expressed by the variational parameters. We apply this…

In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…

A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard density functional theory approaches often giving an inadequate…

In previous works, in order to include correction by the Coulomb wave function in Bose-Einstein correlations (BEC), the two-body Coulomb scattering wave functions have been utilized in the formulation of three-body BEC. However, the…

We solve the Schr\"odinger equation from first principles to investigate the many-body effects in the expansion dynamics of one-dimensional repulsively interacting bosons released from a harmonic trap. We utilize the multiconfigurational…

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…

We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to…