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Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such…
We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
Molecules are a powerful platform to probe fundamental symmetry violations beyond the Standard Model, as they offer both large amplification factors and robustness against systematic errors. As experimental sensitivities improve, it is…
Tensor interpolation is an essential step for tensor data analysis in various fields of application and scientific disciplines. In the present work, novel interpolation schemes for general, i.e., symmetric or non-symmetric, invertible…
Charge-transfer excitons (CTX) at organic donor/acceptor interfaces are considered important intermediates for charge separation in photovoltaic devices. Crystalline model systems provide microscopic insights into the nature of such states…
Inflation gives rise to a nearly scale-invariant spectrum of tensor perturbations (gravitational waves), their contribution to the Cosmic Background Radiation (CBR) anisotropy depends upon the present cosmological parameters as well as…
We build template maps for the polarized Galactic--synchrotron emission on large angular scales (FWHM =~7$^\circ$), in the 20-90 GHz microwave range, by using WMAP data. The method, presented in a recent work, requires a synchrotron total…
We propose to use a new platform - ultracold polar molecules - for quantum computing with switchable interactions. The on/off switch is accomplished by selective excitation of one of the "0" or "1" qubits - long-lived molecular states - to…
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…
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 discuss the interpolation of the electric and magnetic fields within a charge-conserving Particle-In-Cell scheme. The choice of the interpolation procedure for the fields acting on a particle can be constrained by analyzing conservation…
Energy conserving particle-in-cell schemes are constructed for a class of reduced relativistic Vlasov--Maxwell equations of laser-plasma interaction. Discrete Poisson equation is also satisfied by the numerical solution. Specifically,…
We outline a general formalism for treating vacuum polarization phenomena within an effective field expansion. The coupling between source charges and virtual fields is examined from the perspectives of electrostatic potentials, induced…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
The observation of the polarised emission from the Cosmic Microwave Background (CMB) from future ground-based and satellite-borne experiments holds the promise of indirectly detecting the elusive signal from primordial tensor fluctuations…
We apply the tensor cross interpolation (TCI) algorithm to solve equilibrium quantum impurity problems with high precision based on the weak-coupling expansion. The TCI algorithm, a kind of active learning method, factorizes…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
We introduce an error resilient distributed computing method based on an extension of the channel polarization phenomenon to distributed algorithms. The method leverages an algorithmic split operation that transforms two identical compute…
We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…