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We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
In this paper, we describe the design of an inexpensive and agile climate sensor system which can be repurposed easily to measure various pollutants. We also propose the use of machine learning regression methods to calibrate CO2 data from…
The performance of the variational quantum eigensolver depends critically on the choice of ansatz. In this work, we experimentally evaluate the emergent-coupling-based ansatz (ECBA), a physically motivated variational ansatz for disordered…
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's…
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the…
When methods of moments are used for identification of power spectral densities, a model is matched to estimated second order statistics such as, e.g., covariance estimates. If the estimates are good there is an infinite family of power…
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for atoms and diatomic molecules, we present a finite-element (FE)…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Multi-frequency observations are needed to separate the CMB from foregrounds and accurately extract cosmological information from the data. The Analytical Blind Separation (ABS) method is dedicated to extracting the CMB power spectrum from…
We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammatic construction theory (MR-ADC) [J. Chem. Phys., 2018, 149,…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm with the recently proposed short-range…
The primary limitation for the application of alchemical free energy methods to a wider variety of complex molecular systems is achieving reasonable sampling. Flexible binding complexes often have high free energy barriers, which require…
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-based approaches. Rather than applying explicit electric…
Accurate theoretical methods are needed to correctly describe adsorption on solid surfaces or in porous materials. The random phase approximation with singles corrections scheme (RPA) and the second order M{\o}ller-Plesset perturbation…
We propose an active-space approximation to reduce the quantum resources required for variational quantum eigensolver (VQE). Starting from the double exponential unitary coupled-cluster ansatz and employing the downfolding technique, we…
The prediction of nuclear observables beyond the finite model spaces that are accessible through modern ab initio methods, such as the no-core shell model, pose a challenging task in nuclear structure theory. It requires reliable tools for…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…