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We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible…

Electromagnetic multipole responses are key inputs to model the structure, decay and reaction of atomic nuclei. With the introduction of the finite amplitude method (FAM), large-scale calculations of the nuclear linear response in heavy…

Nuclear Theory · Physics 2024-09-23 Tong Li , Nicolas Schunck , Mike Grosskopf

Deriving governing equations in Electromagnetic (EM) environment based on first principles can be quite tough when there are some unknown sources of noise and other uncertainties in the system. For nonlinear multiple-physics electromagnetic…

Computational Physics · Physics 2019-10-31 Bing Xiong , Haiyang Fu , Feng Xu , Yaqiu Jin

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

Chemical Physics · Physics 2019-04-19 Amlan K. Roy

Ab initio study of magnetic superstructures (e.g., magnetic skyrmion) is indispensable to the research of novel materials but bottlenecked by its formidable computational cost. For solving the bottleneck problem, we develop a deep…

Computational Physics · Physics 2023-06-12 He Li , Zechen Tang , Xiaoxun Gong , Nianlong Zou , Wenhui Duan , Yong Xu

Although the overall time-scale for nuclear fission is long, suggesting a slow process, rapid shape evolution occurs in its later stages near scission. Theoretical prediction of the fission fragments and their characteristics are often…

Nuclear Theory · Physics 2014-06-03 C. Simenel , A. S. Umar

Modeling fission properties, such as barriers and rates, is highly challenging. The most microscopic methods available are based on energy density functionals (EDFs) and rely on a limited set of collective coordinates to describe the…

Nuclear Theory · Physics 2026-04-29 Adrián Sánchez-Fernández , Wouter Ryssens , Stéphane Goriely

We present an automated procedure for computing stacking fault energies in random alloys from large-scale simulations using moment tensor potentials (MTPs) with the accuracy of density functional theory (DFT). To that end, we develop an…

Materials Science · Physics 2021-11-23 Max Hodapp , Alexander Shapeev

Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of calculation is based on the model considered to describe the atomic interactions. In…

Statistical Mechanics · Physics 2023-02-08 Márcio S. Gomes-Filho , Alberto Torres , Alexandre Reily Rocha , Luana S. Pedroza

A detailed derivation of the collisional widths of collective vibrations is presented in both quantal and semi-classical frameworks by considering the linearized limits of the extended TDHF and the BUU model with a non-Markovian binary…

Nuclear Theory · Physics 2008-11-26 S. Ayik , O. Yilmaz , A. Gokalp , P. Schuck

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

Computational Physics · Physics 2019-11-04 Ryo Nagai , Ryosuke Akashi , Osamu Sugino

We have developed a method that can analyze large random grain boundary (GB) models with the accuracy of density functional theory (DFT) calculations using active learning. It is assumed that the atomic energy is represented by the linear…

Materials Science · Physics 2020-11-11 Tomoyuki Tamura , Masayuki Karasuyama

We present the TDDFT+Langevin model that incorporates microscopic time-dependent density function theory (TDDFT) with macroscopic Langevin model. By extracting the energy-dependent dissipation effect from the TDDFT dynamics, quantum effects…

Nuclear Theory · Physics 2022-04-07 Yoritaka Iwata , Takashi Nishikawa

This work establishes a deep connection between two seemingly distant branches of nuclear physics: nuclear structure and relativistic heavy-ion collisions. At the heart of this connection is the recent discovery made at particle colliders…

Nuclear Theory · Physics 2021-01-05 Giuliano Giacalone

A deep convolutional neural network (CNN) is developed to study symmetry energy $E_{\rm sym}(\rho)$ effects by learning the mapping between the symmetry energy and the two-dimensional (transverse momentum and rapidity) distributions of…

Nuclear Theory · Physics 2021-09-29 Yongjia Wang , Fupeng Li , Qingfeng Li , Hongliang Lü , Kai Zhou

We present a large scale survey of life-times for spontaneous fission in the regime of super-heavy elements (SHE), i.e. nuclei with Z=104-122. This is done on the basis of the Skyrme-Hartree-Fock model. The axially symmetric fission path is…

Nuclear Theory · Physics 2010-02-02 N. Schindzielorz , J. Erler , P. Klüpfel , P. -G. Reinhard , G. Hager

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

Computational Physics · Physics 2022-05-24 Qiyu Zeng , Bo Chen , Xiaoxiang Yu , Shen Zhang , Dongdong Kang , Han Wang , Jiayu Dai

The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[\rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about…

Nuclear Theory · Physics 2017-04-26 Hana Gil , Panagiota Papakonstantinou , Chang Ho Hyun , Tae-Sun Park , Yongseok Oh

The nuclear collective response at finite temperature is investigated for the first time in the quantum framework of the small amplitude limit of the extended TDHF approach, including a non-Markovian collision term. It is shown that the…

Nuclear Theory · Physics 2008-11-26 Denis Lacroix , Philippe Chomaz , Sakir Ayik

The systematic investigation of the ground state and fission properties of even-even actinides and superheavy nuclei with $Z=90-120$ from the two-proton up to two-neutron drip lines with proper assessment of systematic theoretical…

Nuclear Theory · Physics 2021-03-09 A. Taninah , S. E. Agbemava , A. V. Afanasjev