相关论文: Efficient multireference perturbation theory witho…

We extend the multireference covariant density functional theory (MR-CDFT) to describe the low-lying states of the odd-mass nucleus $^{43}$S near the neutron magic number $N=28$ with shape coexistence. The wave functions of the low-lying…

This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…

In this paper, we develop a non-perturbation theory for describing decoherence dynamics of electron charges in a double quantum dot gated by electrodes. We extend the Feynman-Vernon influence functional theory to fermionic environments and…

This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…

Using an effective field theory approach, we study coherent neutrino scattering on nuclei, in the setup pertinent to the COHERENT experiment. We include non-standard effects both in neutrino production and detection, with an arbitrary…

We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…

Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…

A stochastic wavevector approach is formulated to accurately represent compressible turbulence subject to rapid deformations. This approach is inspired by the incompressible particle representation model of Kassinos (1995) and preserves the…

We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…

Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…

We use all-order relativistic many-body perturbation theory to study 5s^2 nl configurations of In I and Sn II. Energies, E1-amplitudes, and hyperfine constants are calculated using all-order method, which accounts for single and double…

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 describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order…

First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…

Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…

We present a comprehensive study of low-lying states in even-even Ne, Mg, Si, S, Ar isotopes with the multireference density functional theory (MR-DFT) based on a relativistic point-coupling energy density functional (EDF). Beyond…

We propose a new algorithm for sampling the $N$-body density $|\Psi({\bf R})|^2/\int_{\mathbb{R}^{3N}} |\Psi|^2$ in the Variational Monte Carlo (VMC) framework. This algorithm is based upon a modified Ricci-Ciccotti discretization of the…

We present a cosmology analysis of simulated weak lensing convergence maps using the Neural Field Scattering Transform (NFST) to constrain cosmological parameters. The NFST extends the Wavelet Scattering Transform (WST) by incorporating…

Numerical Stochastic Perturbation Theory (NSPT) allows for perturbative computations in quantum field theory. We present an implementation of NSPT that yields results for high orders in the perturbative expansion of lattice gauge theories…

A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…