Related papers: A many-body term improves the accuracy of effectiv…
Predicting the binding free energy between antibodies and antigens is a key challenge in structure-aware biomolecular modeling, with direct implications for antibody design. Most existing methods either rely solely on sequence embeddings or…
The presence of correlations in the input state of a non-interacting many-body quantum system can lead to an increase in the amount of work we can extract from it under global unitary processes (ergotropy). The present work explore such…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
This article presents several challenges to nuclear many-body theory and our understanding of the stability of nuclear matte r. In order to achieve this, we present five different cases, starting with an idealized toy model. These cases…
A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…
Recent work has shown that the many-body expansion of the interaction energy can effectively be used to develop analytical representations of global potential energy surfaces (PESs) for water. In this study, the role of short- and…
A strong effort will be dedicated in the coming years to extend the reach of ab initio nuclear-structure calculations to heavy doubly open-shell nuclei. In order to do so, the most efficient strategies to incorporate dominant many-body…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
We present a structured force reformulation of the many-body dispersion (MBD) model that enables a physically consistent decomposition of forces into pairwise components. By introducing a many-body correlation matrix that scales…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
We investigate strong-coupling effects in a three-component atomic Fermi gas. It is a promising candidate for simulating quantum chromodynamics (QCD), and furthermore, the emergence of various phenomena such as color superfluidity and…
Many methods for computing electronic correlation effects at finite temperature are related to many-body perturbation theory in the grand-canonical ensemble. In most applications, however, the average number of electrons is known rather…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
We address the issue of determining an effective two-body interaction for mean-field calculations of energies of many-body systems. We show that the effective interaction is proportional to the phase shift, and demonstrate this result in…
We propose new effective inter-nucleon forces with a finite-range three-body operator. The proposed forces are suitable for describing the nuclear structure properties over a wide mass number region, including the saturation point of…
We investigate performing classical and quantum metrology and parameter estimation by using interacting trapped bosons, which we theoretically treat by a self-consistent many-body approach of the multiconfigurational Hartree type. Focusing…
We present numerically exact energy estimates for two-dimensional electrons in a parabolic confinement. By application of an extension of the recently introduced many-body diffusion algorithm, the ground-state energies are simulated very…
We develop an analytical many-body wave function to accurately describe the crossover of a one-dimensional bosonic system from weak to strong interactions in a harmonic trap. The explicit wave function, which is based on the exact two-body…
Deep neural networks have demonstrated remarkable efficacy in extracting meaningful representations from complex datasets. This has propelled representation learning as a compelling area of research across diverse fields. One interesting…