Related papers: High-momentum antisymmetrized molecular dynamics c…
Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. Here we…
We consider a classical source, moving on the 4-D boundary of a 5-D ADS space, that is coupled to quantum fields residing in the bulk. Bremsstrahlung-like radiation of the corresponding quanta is shown to occur and the S-matrix is derived…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating inelastic…
Wavefunctions restricted to electron-pair states are promising models to describe static/nondynamic electron correlation effects encountered, for instance, in bond-dissociation processes and transition-metal and actinide chemistry. To reach…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlations in fluxional molecules going beyond the usual linear,…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Performing a shell model calculation for heavy nuclei has been a long-standing problem in nuclear physics. Here we propose one possible solution. The central idea of this proposal is to take the advantages of two existing models, the…
A tensor decomposition approach for the solution of high-dimensional, fully nonlinear Hamilton-Jacobi-Bellman equations arising in optimal feedback control of nonlinear dynamics is presented. The method combines a tensor train approximation…
We propose a new many-body method based on the correlation functions, in which the multiple products of the correlation functions are expanded into the many-body diagrams using the cluster expansion method and every diagram is independently…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
This article provides next step towards solving speed bottleneck of any system that intensively uses convolutions operations (e.g. CNN). Method described in the article is applied on deformable part models (DPM) algorithm. Method described…
A simple approximation to shell model is proposed in which the low energy excitation spectra corresponds to the identical nucleons occupying the same single particle states where they preferred to form pairs for the ground states. We call…
In this thesis, we study the physics of the quark gluon plasma (QGP) using holographic methods borrowed from string theory. We start our discussion by motivating the use of such machinery, explaining how recent experimental results from the…
Single-reference coupled-cluster theory is an accurate and affordable computational method for the nuclear many-body problem. For open-shell nuclei, the reference state typically breaks rotational invariance and angular momentum must be…
The widespread use of multisensor technology and the emergence of big datasets have created the need to develop tools to reduce, approximate, and classify large and multimodal data such as higher-order tensors. While early approaches…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
The nuclei $^4$He, $^8$Be, $^{12}$C and $^{16}$O have been studied starting from nucleon-nucleon interactions of $v_4$ type. The wave function is built as the product of three terms, a Jastrow correlation factor, a linear correlation factor…
Currently there exists no known way to construct the Stress-Energy Tensor $(T_{\mu \nu})$ of the produced medium in heavy ion collisions at strong coupling from purely theoretical grounds. In this paper, some steps are taken in that…