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

For the arbitrary-Lagrangian-Eulerian (ALE) calculations, the geometric information needs to be calculated at each time step due to the movement of mesh. To achieve the high-order spatial accuracy, a large number of matrix inversions are…

We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this formulation, which is only possible due to the Stochastic Lanczos'…

We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-fitting approximation by Granovsky. This algorithm is…

Missing input sequences are common in medical imaging data, posing a challenge for deep learning models reliant on complete input data. In this work, inspired by MultiMAE [2], we develop a masked autoencoder (MAE) paradigm for multi-modal,…

The advent of scalp magnetoencephalography (MEG) based on optically pumped magnetometers (OPMs) may represent a step change in the field of human electrophysiology. Compared to cryogenic MEG based on superconducting quantum interference…

Optimisation problems often have multiple conflicting objectives that can be computationally and/or financially expensive. Mono-surrogate Bayesian optimisation (BO) is a popular model-based approach for optimising such black-box functions.…

The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\bf 165}, 73 (1990); J. Chem. Phys. {\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of…

The porous medium equation (PME) is a typical nonlinear degenerate parabolic equation. An energetic variational approach has been studied in a recent work [6], in which the trajectory equation is obtained, and a few first order accurate…

The random batch Ewald (RBE) is an efficient and accurate method for molecular dynamics (MD) simulations of physical systems at the nano-/micro- scale. The method shows great potential to solve the computational bottleneck of long-range…

We deal with an initial-boundary value problem for the multidimensional acoustic wave equation, with the variable speed of sound. For a three-level semi-explicit in time higher-order vector compact scheme, we prove stability and derive 4th…

An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…

Accurate channel estimation in orthogonal time frequency space (OTFS) systems with massive multiple-input multiple-output (MIMO) configurations is challenging due to high-dimensional sparse representation (SR). Existing methods often face…

We analyze the low-energy e-N2 collisions within the framework of the Modified-Effective Range Theory (MERT) for the long-range potentials, developed by O'Malley, Spruch and Rosenberg [Journal of Math. Phys. 2, 491 (1961)]. In comparison to…

We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…

Technical optics with matter waves requires a universal description of three-dimensional traps, lenses, and complex matter-wave fields. In analogy to the two-dimensional Zernike expansion in beam optics, we present a three-dimensional…

We propose a new treatment for the quantum three-body problem. It is based on an expansion of the wave function on harmonic oscillator functions with different sizes in the Jacobi coordinates. The matrix elements of the Hamiltonian can be…

We study the Post-Minkowskian (PM) and Post-Newtonian (PN) expansions of the gravitational three-body effective potential. At order 2PM a formal result is given in terms of a differential operator acting on the maximal generalized cut of…

One has to study multivariable scattering amplitudes to extract properties of the three-body states from the generalizations of the L\"uscher finite-volume formalism. In particular, a three-body amplitude obtained from a Lattice QCD…

Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…

We present a new approach to the conservative dynamics of binary systems, within the effective one-body (EOB) framework, based on the use of a Lagrange multiplier to impose the mass-shell constraint. When applied to the post-Minkowskian…