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The mathematical foundation of the so-called extended coupled-cluster method for the solution of the many-fermion Schr\"odinger equation is here developed. We prove an existence and uniqueness result, both in the full infinite-dimensional…
We propose a deterministic adjoint matching framework that formulates human preference alignment for flow-based generative models as an optimal control problem over velocity fields. One can directly regress the control toward a…
An approach is proposed to nuclear pairing at finite temperature and angular momentum, which includes the effects of the quasiparticle-number fluctuation and dynamic coupling to pair vibrations within the self-consistent quasiparticle…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
A multiscale approach for fluid flow is developed that retains an atomistic description in key regions. The method is applied to a classic problem where all scales contribute: The force on a moving wall bounding a fluid-filled cavity.…
Breakjunction experiments allow investigating electronic and spintronic properties at the atomic and molecular scale. These experiments generate by their very nature broad and asymmetric distributions of the observables of interest, and…
Biomolecular force fields have been traditionally derived based on a mixture of reference quantum chemistry data and experimental information obtained on small fragments. However, the possibility to run extensive molecular dynamics…
We apply the Bayesian model selection method (based on the Bayes factor) to optimize $\sqrt{s_\mathrm{NN}}$-dependence in the phenomenological parameters of the (3+1)-dimensional hybrid framework for describing relativistic heavy-ion…
Quantum metrology offers the potential to surpass its classical counterpart, pushing the boundaries of measurement precision toward the ultimate Heisenberg limit. This enhanced precision is normally attained by utilizing large squeezed…
We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…
Symmetries have been exploited successfully within the realms of SAT and QBF to improve solver performance in practical applications and to devise more powerful proof systems. As a first step towards extending these advancements to the…
This paper studies numerical methods for accurate treatment of the interface between the local and the nonlocal region in a QC approximation of atomistic materials. Only the energy-based methods are considered. Particularly, a…
We present novel coupling schemes for partitioned multi-physics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a…
We perform a variational quantum Monte Carlo simulation of an interacting Fermi gas confined in a three dimensional harmonic potential. This gas is considered as the precursor system from which a molecular bosonic gas is formed. Based on…
We propose a new fast method to match factorization theorems applicable in different kinematical regions, such as the transverse-momentum-dependent and the collinear factorization theorems in Quantum Chromodynamics. At variance with…
Consistency-based methods have emerged as an effective approach to uncertainty quantification (UQ) in large language models. These methods typically rely on several generations obtained via multinomial sampling, measuring their agreement…
In traditional quantum optics, where the interaction between atoms and light at optical frequencies is studied, the atoms can be approximated as point-like when compared to the wavelength of light. So far, this relation has also been true…