计算物理
In this paper, we describe our approach to develop a simulation software application for the fully kinetic Vlasov equation which will be used to explore physics beyond the gyrokinetic model. Simulating the fully kinetic Vlasov equation…
In this paper, we propose the neural Born iterative method (NeuralBIM) for solving 2D inverse scattering problems (ISPs) by drawing on the scheme of physics-informed supervised residual learning (PhiSRL) to emulate the computing process of…
Existing hybrid Level Set / Front Tracking methods have been developed for structured meshes and successfully used for efficient and accurate simulations of complex multiphase flows. This contribution extends the capability of hybrid Level…
Determination of topological invariants of graphene flakes, nanotubes, and fullerenes constitutes a challenging task due to its time-intensive nature and exponential scaling. The invariants can be organized in a form of a combinatorial…
"Generalized Hydrodynamics" (GHD) stands for a model that describes one-dimensional \textit{integrable} systems in quantum physics, such as ultra-cold atoms or spin chains. Mathematically, GHD corresponds to nonlinear equations of kinetic…
Current Total Skin Electron Therapy (TSET) Stanford technique for cutaneous lymphoma, established in the 70's, involves a unique irradiation setup, i.e. patient's position and beam arrangement, for all patients with ensuing great…
Modeling and simulation of multiphase flows in complex geomerties are challenging due to the complexity in describing the interface topology changes among different phases and the difficulty in implementing the boundary conditions on the…
We revisit Kohn-Sham time-dependent density-functional theory (TDDFT) equations and show that they derive from a canonical Hamiltonian formalism. We use this geometric description of the TDDFT dynamics to define families of symplectic…
Polyurethane (PU) possesses excellent thermal properties, making it an ideal material for thermal insulation. Incorporating Phase Change Materials (PCMs) capsules into Polyurethane (PU) has proven to be an effective strategy for enhancing…
We develop and demonstrate how to use the GUGA-based MRCISD with Core-Valence Separation approximation (CVS) to compute the core-excited states. Firstly, perform a normal SCF or valence MCSCF calculation to optimize the molecular orbitals.…
Bale et al. [1] perform a numerical study of droplet/aerosol transport in the air to assess the probability of airborne transmission of COVID-19 from an infected person to a nearby healthy person. In their numerical study, the air flow…
Landauer's principle places a fundamental lower limit on the work required to perform a logically irreversible operation. Logically reversible gates provide a way to avoid these work costs, and also simplify the task of making the…
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…
Nowadays, methods and techniques of Machine Learning and Deep Learning are being used in various scientific areas. They help to automatize calculations without losing in quality. In this paper the applying of convolutional neural network…
Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of…
We present a new method to compute free energies at a quantum mechanical (QM) level of theory from molecular simulations using cheap reference potential energy functions, such as force fields. To overcome the poor overlap between the…
Machine learning (ML) techniques and atomistic modeling have rapidly transformed materials design and discovery. Specifically, generative models can swiftly propose promising materials for targeted applications. However, the predicted…
Tri-n-butyl phosphate (TBP) is a solvent that is commonly used in a variety of industries, including the nuclear and chemical industries, for its ability to dissolve and purify various inorganic acids and metals. It is often used in…
Dynamical properties of uniform electron fluids (jellium model) are studied within a novel non-perturbative approach consisting in the combination of the self-consistent version of the method of moments (SCMM) involving up to nine sum rules…