Related papers: Tensor-optimized antisymmetrized molecular dynamic…
We employ the Unitary Correlation Operator Method (UCOM) to construct correlated, low-momentum matrix elements of realistic nucleon-nucleon interactions. The dominant short-range central and tensor correlations induced by the interaction…
While Born-Oppenheimer molecular dynamics (BOMD) has been widely studied by resorting to powerful methods in mathematical analysis, this paper presents a geometric formulation in terms of Hamilton's variational principle and…
The idea of a thermalized non-equilibrated state of matter offers a conceptually new understanding of the strong angular asymmetry. In this compact review we present some clarifications, corrections and further developments of the approach,…
We theoretically study the nonequilibrium thermoelectric transport properties of a strongly-correlated molecule (or quantum dot) embedded in a tunnel junction. Assuming that the coupling of the molecule to the contacts is asymmetric, we…
Coarse-grained molecular dynamics (CGMD) is a technique developed as a concurrent multiscale model that couples conventional molecular dynamics (MD) to a more coarse-grained description of the periphery. The coarse-grained regions are…
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…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
We extend the Coleman's antisymmetrized geminal power (AGP) to develop a wave function theory that can incorporate up to four-body correlation in a region of strong correlation. To facilitate the variational determination of the wave…
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…
Elastic-scattering phase shifts for four-nucleon systems are studied in an $ab$-$initio$ type cluster model in order to clarify the role of the tensor force and to investigate cluster distortions in low energy $d+d$ and $t+p$ scattering. In…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems with two goals: learning atomic…
The impact of applying state-of-the-art tensor factorization techniques to modern nuclear Hamiltonians derived from chiral effective field theory is investigated. Subsequently, the error induced by the tensor decomposition of the input…
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived with machine learning…
An ab-initio description of atomic nuclei that solves the nuclear many-body problem for realistic nuclear forces is expected to possess a high degree of predictive power. In this contribution we treat the main obstacle, namely the…
We discuss a multistep variational approach for the study of many-body correlations. The approach is developed in a boson formalism (bosons representing particle-hole excitations) and based on an iterative sequence of diagonalizations in…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
A configuration-interaction time-dependent density functional theory (CI-TDDFT) for nuclear dynamics is developed. In this framework, the correlated nuclear many-body wave function is expanded in terms of time-dependent many-particle…
We present a generic approach for treating the effect of nuclear motion in the high-order harmonic generation from polyatomic molecules. Our procedure relies on a separation of nuclear and electron dynamics where we account for the…
Out-of-time ordered (OTO) correlation functions describe scrambling of information in correlated quantum matter. They are of particular interest in incoherent quantum systems lacking well defined quasi-particles. Thus far, it is largely…