计算物理
The resolution of the Shallow-water equations is of practical interest in the study of inundations and often requires very large and dense meshes to accurately simulate river flows. Those large meshes are often decomposed into multiple…
This work investigates the mechanical response of single-walled carbon nanotubes (SWCNTs) coupled through van der Waals and electrostatic forces using molecular dynamic (MD) simulations and a continuum model. In MD simulations, the covalent…
Machine learning (ML) based interatomic potentials have transformed the field of atomistic materials modelling. However, ML potentials depend critically on the quality and quantity of quantum-mechanical reference data with which they are…
We introduce libdlr, a library implementing the recently introduced discrete Lehmann representation (DLR) of imaginary time Green's functions. The DLR basis consists of a collection of exponentials chosen by the interpolative decomposition…
Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, solid solutions on materials electronic structure. Necessity of the band…
Free-electron radiation is a fundamental photon emission process that is induced by fast-moving electrons interacting with optical media. Historically, it has been understood that, just like any other photon emission process, free-electron…
We present a fast, hierarchical, and adaptive algorithm for Metropolis Monte Carlo simulations of systems with long-range interactions that reproduces the dynamics of a standard implementation exactly, i.e., the generated configurations and…
We introduce a machine-learning approach (denoted Symmetry Seeker Neural Network) capable of automatically discovering discrete symmetry groups in physical systems. This method identifies the finite set of parameter transformations that…
Using schematic model potentials, we calculate exactly the virial coefficients of a classical gas up to sixth order and use them to assess the convergence properties of the virial expansion of basic thermodynamic quantities such as…
The heat shock protein 90 (Hsp90) is a molecular chaperone that controls the folding and activation of client proteins using the free energy of ATP hydrolysis. The Hsp90 active site is in its N-terminal domain (NTD). Our goal is to…
Friction is the force resisting relative motion of objects. The force depends on material properties, loading conditions and external factors such as temperature and humidity, but also contact aging has been identified as a primary factor.…
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…
Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the…
The task of designing optical multilayer thin-films regarding a given target is currently solved using gradient-based optimization in conjunction with methods that can introduce additional thin-film layers. Recently, Deep Learning and…
In this paper, we study the parallel simulation of the magnetohydrodynamic (MHD) dynamo in a rapidly rotating spherical shell with pseudo-vacuum magnetic boundary conditions. A second-order finite volume scheme based on a collocated…
The finite-element analysis of three-dimensional magnetostatic problems in terms of magnetic vector potential has proven to be one of the most efficient tools capable of providing the excellent quality results but becoming computationally…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
We develop a finite volume method for Maxwell's equations in materials whose electromagnetic properties vary in space and time. We investigate both conservative and non-conservative numerical formulations. High-order methods accurately…
Machine-learning force fields enable an accurate and universal description of the potential energy surface of molecules and materials on the basis of a training set of ab initio data. However, large-scale applications of these methods rest…