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Ordinary differential equations (ODEs) are the primary means to modelling dynamical systems in many natural and engineering sciences. The number of equations required to describe a system with high heterogeneity limits our capability of…
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
Modern parabolic equation (PE) methods for wave propagation rely on application of a variety of fractional-powered differential operators. Rational approximations of these operators need to properly map their spectra onto the complex plane,…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
Emitting dipole orientation (EDO) is an important issue of emitting materials in organic light-emitting diodes (OLEDs) for an increase of outcoupling efficiency of light. The origin of preferred orientation of emitting dipole of spherically…
The simultaneous treatment of static and dynamical correlations in strongly-correlated electron systems is a critical challenge. In particular, finding a universal scheme for identifying a single-particle orbital basis that minimizes the…
We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…
Understanding the equation of state (EOS) of pure neutron matter is necessary for interpreting multimessenger observations of neutron stars. Reliable data analyses of these observations require well-quantified uncertainties for the EOS…
Wave functions based on electron-pair states provide inexpensive and reliable models to describe quantum many-body problems containing strongly-correlated electrons, given that broken-pair states have been appropriately accounted for by,…
Theoretical calculations are contributing a significantly higher proportion of data to contemporary spectroscopic databases, which have traditionally relied on experimental observations and semi-empirical models. It is now a common…
Reliable and robust positioning of radio devices remains a challenging task due to multipath propagation, hardware impairments, and interference from other radio transmitters. A frequently overlooked but critical factor is the agent itself,…
A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…
Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
Diffusing wave spectroscopy (DWS) can be employed as an optical rheology tool with numerous applications for studying the structure, dynamics and linear viscoelastic properties of complex fluids, foams, glasses and gels. To carry out DWS…
Inference of the equation-of-state (EoS) of dense nuclear matter in neutron-star cores is a principal science goal of X-ray and gravitational-wave observations of neutron stars. In particular, gravitational-wave observations provide an…