相关论文: Formal O(N3)-Scaling Second-Order Perturbation The…

Accurate and fast treatment of electron-electron interactions remains a central challenge in electronic structure theory because post-Hartree-Fock methods often suffered from the computational cost for 4-index electron repulsion integrals…

Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. However, its high computational cost and…

We develop and test methods that include second and third-order perturbation theory (MP3) using orbitals obtained from regularized orbital-optimized second-order perturbation theory, $\kappa$-OOMP2, denoted as MP3:$\kappa$-OOMP2. Testing…

The ParaTuck-2 decomposition (PT2D) of third-order tensor is a two-layer generalization of the well-known canonical polyadic decomposition (CPD).While being more flexible than the CPD, the PT2D also possesses similar uniqueness…

The focus of this work is OS-CCSD-SPT(2), which is a second-order similarity transformed perturbation theory correction to opposite spin coupled cluster singles doubles, where in the latter the same-spin amplitudes are removed and the…

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…

We investigate the efficient combination of the canonical polyadic decomposition (CPD) and tensor hyper-contraction (THC) approaches. We first present a novel low-cost CPD solver which leverages a precomputed THC factorization of an…

We incorporate a canonical polyadic decomposition (CPD) based low-level solver as a means to accelerate the environment-level solver for the recently developed MPCC embedding framework. Using CPD, we both factorize the three dominant…

Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…

A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formulated by linearizing the intermediate…

We consider tensor data completion of an incomplete observation of multidimensional harmonic (MH) signals. Unlike existing tensor-based techniques for MH retrieval (MHR), which mostly adopt the canonical polyadic decomposition (CPD) to…

Determining the underlying number of components $R$ in tensor decompositions is challenging. Diverse techniques exist for various decompositions, notably the core consistency diagnostic (CORCONDIA) for Canonical Polyadic Decomposition…

Achieving kJ/mol accuracy in the cohesive energy of molecular crystals, as necessary for crystal structure prediction and the resolution of polymorphism, is an ongoing challenge in computational materials science. Here, we evaluate the…

We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…

We introduce a new tensor norm, the average spectrum norm, to study sample complexity of tensor completion problems based on the canonical polyadic decomposition (CPD). Properties of the average spectrum norm and its dual norm are…

Tensors are ubiquitous in science and engineering and tensor factorization approaches have become important tools for the characterization of higher order structure. Factorizations includes the outer-product rank Canonical Polyadic…

This paper addresses the challenge of reconstructing a 3D power spectrum map from sparse, scattered, and incomplete spectrum measurements. It proposes an integrated approach combining interpolation and block-term tensor decomposition (BTD).…

We consider the rank-reduced coupled-cluster theory with single and double excitations (RR-CCSD) introduced recently [Parrish \emph{et al.}, J. Chem. Phys. {\bf 150}, 164118 (2019)]. The main feature of this method is the decomposed form of…

A multicomponent second-order M{\o}ller-Plesset perturbation theory (MP2) method is derived and implemented within the constrained nuclear-electronic orbital (CNEO) framework from a multicomponent generalization of the Hylleraas functional.…

A rising problem in the compression of Deep Neural Networks is how to reduce the number of parameters in convolutional kernels and the complexity of these layers by low-rank tensor approximation. Canonical polyadic tensor decomposition…