相关论文: Dispersion without many-body density distortion: A…
Dirac-delta distributions are often crucial components of the solid-fluid coupling operators in immersed solution methods for fluid-structure interaction (FSI) problems. This is certainly so for methods like the Immersed Boundary Method…
This paper presents an efficient method to compute the dispersion diagram of periodic and uniform structures with generic anisotropic media. The method takes advantage of the ability of full-wave commercial simulators to deal with finite…
Mean-Field Ring Polymer Molecular Dynamics (MF-RPMD) is a powerful, efficient, and accurate method for approximate quantum dynamic simulations of multi-level system dynamics. Initial efforts to compute nonadiabatic reaction rates using…
Recently proposed generative models for discrete data, such as Masked Diffusion Models (MDMs), exploit conditional independence approximations to reduce the computational cost of popular Auto-Regressive Models (ARMs), at the price of some…
We develop the complete theory for the collective plasmon modes of an interacting electron system in the presence of explicit mass (or velocity) anisotropy in the corresponding non-interacting situation, with the effective Fermi velocity…
In this work, a systematic protocol is proposed to automatically parametrize implicit solvent models with polar and nonpolar components. The proposed protocol utilizes the classical Poisson model or the Kohn-Sham density functional theory…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
Scattering of light dark matter (LDM) particles with atomic electrons is studied in the context of effective field theory. Contact and long-range interactions between dark matter and an electron are both considered. A state-of-the-art…
Capturing the interaction between objects that have an extreme difference in Young s modulus or geometrical scale is a highly challenging topic for numerical simulation. One of the fundamental questions is how to build an accurate…
Anisotropic mesh adaptation is studied for linear finite element solution of 3D anisotropic diffusion problems. The M-uniform mesh approach is used, where an anisotropic adaptive mesh is generated as a uniform one in the metric specified by…
Biomolecular condensates formed through the phase separation of proteins and nucleic acids are widely observed, offering a fundamental means of organizing intracellular materials in a membrane-less fashion. Traditionally, these condensates…
We present a novel numerical method for solving the anisotropic diffusion equation in magnetic fields confined to a periodic box which is accurate and provably stable. We derive energy estimates of the solution of the continuous initial…
Recently a procedure by generalized density matrix (GDM) is proposed for calculating a collective/bosonic Hamiltonian microscopically from the shell-model Hamiltonian. In this work we examine the validity of the method by comparing the GDM…
The era of precision cosmology allows us to test the composition of the dark matter. Mixed ultralight or fuzzy dark matter (FDM) is a cosmological model with dark matter composed of a combination of particles of mass $m\leq…
Low-lying excited states for indeno[1,2-b]fluorene homo dimers with or without benzene spacers are calculated using the Density Matrix Renormalization group (DMRG) approach within Pariser-Parr-Pople (PPP) model Hamiltonian. DMRG…
An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…
Diffusion properties of a self-avoiding polymer embedded in regularly distributed obstacles with spacing a=20 and confined in two dimensions is studied numerically using the extended bond fluctuation method which we have developed recently.…
In this article, we study the thermodynamic behavior of anisotropic shape (rod and disk) nanoparticle within the block copolymer matrix by using self-consistent field theory (SCFT) simulation. In particular, we introduce various defect…
Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…
Multiconfiguration pair-density functional theory (MC-PFDT) has previously been applied successfully to carry out ground-state and excited-state calculations. However, because it includes no interaction between electronic states, MC-PDFT…