Related papers: W4$\Lambda$: leveraging $\Lambda$ coupled cluster …
The excitation spectrum of specific conformal field theories (CFT) with central charge $c=1$ can be described in terms of quasi-particles with charges $Q=-p,+1$ and fractional statistics properties. Using the language of Jack polynomials,…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
Coupled cluster theory produced arguably the most widely used high-accuracy computational quantum chemistry methods. Despite the approach's overall great computational success, its mathematical understanding is so far limited to results…
Exact thermal studies of small (4-site, 5-site and 8-site) Hubbard clusters with local electron repulsion yield intriguing insight into phase separation, charge-spin separation, pseudogaps, condensation, in particular, pairing fluctuations…
We discuss an initial implementation of the coupled-cluster method for nuclear structure calculations and apply our method to He-4. We will discuss the future directions that this research will take as we move from method testing and…
Decoupling approach presents a novel solution/alternative to the highly time-consuming fluid-thermal-structural simulation procedures when thermal effects and resultant displacements on machine tools are analyzed. Using high dimensional…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
In this paper the phase structure of the massive $\lambda \phi^4$ model at finite temperature ($T \neq 0$) is investigated by applying a resummation method inspired by the renormalization-group (RG) improvement to the one-loop effective…
The present paper aims at developing a theory of computation of crystalline defects at finite temperature. In a one-dimensional setting we introduce Gibbs distributions corresponding to such defects and rigorously establish their asymptotic…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…
We present a coupled cluster method (CCM) with optimized excitation operators. The efficiency comes from a parameterized form of excitation operators. The parameters are found by variational optimization procedure. The resultant number of…
We investigate a novel approach to approximate tensor-network contraction via the exact, matrix-free decomposition of full tensor-networks. We study this method as a means to eliminate the propagation of error in the approximation of…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
In many natural and industrial applications, turbulent flows encompass some form of dispersed particles. Although this type of multiphase turbulent flow is omnipresent, its numerical modeling has proven to be a remarkably challenging…
This study proposes a high-order multi-scale method tailored for time-dependent nonlinear thermo-electro-mechanical coupling problems of composite structures with highly spatial heterogeneity, which incorporate temperature-dependent…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for…
We study the computation of coupled advection-diffusion-reaction equations by the Schwarz waveform relaxation method. The study starts with linear equations, and it analyzes the convergence of the computation with a Dirichlet condition, a…
We introduce the FCHL19 representation for atomic environments in molecules or condensed-phase systems. Machine learning models based on FCHL19 are able to yield predictions of atomic forces and energies of query compounds with chemical…