Related papers: Self Consistent Field Theory of Virus Assembly

A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…

We present a study of the self consistent Ornstein-Zernike approximation (SCOZA) for square-well (SW) potentials of narrow width delta. The main purpose of this investigation is to elucidate whether in the limit delta --> 0, the SCOZA…

Capturing semantic consistency among nodes is crucial for effective graph representation learning. Existing approaches typically rely on $k$-nearest neighbors ($k$NN) or other node-level full search algorithms (FSA) to mine semantic…

The principle of stationary phase (PSP) is re-examined in the context of linear time-frequency (TF) decomposition using Gaussian, gammatone and gammachirp filters at uniform, logarithmic and cochlear spacings in frequency. This necessitates…

The quantum mechanical ground state of electrons is described by Density Functional Theory, which leads to large minimization problems. An efficient minimization method uses a selfconsistent field (SCF) solution of large eigenvalue…

Using the semiclassical neutral atom theory, we extend to fourth order the modified gradient expansion of the exchange energy of density functional theory. This expansion can be applied both to large atoms and solid-state problems.…

The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…

Previous self-assembly experiments on a model icosahedral plant virus have shown that, under physiological conditions, capsid proteins initially bind to the genome through an en masse mechanism and form nucleoprotein complexes in a…

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…

We develop the generalized rotating-wave approximation (GRWA) approach (Phys. Rev. Lett. 99, 173601 (2007)) to study the single-photon scattering on a two-level system (TLS) with arbitrarily strong coupling to a local mode in a…

Graph convolutional networks (GCNs) are powerful deep neural networks for graph-structured data. However, GCN computes the representation of a node recursively from its neighbors, making the receptive field size grow exponentially with the…

This work presents a 2.5-dimensional simulation study of the instability of current-sheets located in a medium with a strong density variation along the current layer. The initial force-free configuration is observed to undergo a two-stage…

In an effort to design efficient platform for siRNA delivery, we combine all atom classical and quantum simulations to study the binding of small interfering RNA (siRNA) by pristine single wall carbon nanotube (SWCNT). Our results show that…

A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…

We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh…

We investigate the properties of a system of semi-diluted polymers in the presence of charged groups and counter-ions, by means of self-consistent field theory. We study a system of polyelectrolyte chains grafted to a similarly, as well as…

Single-cell spatial transcriptomics (ST) offers a unique approach to measuring gene expression profiles and spatial cell locations simultaneously. However, most existing ST methods assume that cells in closer spatial proximity exhibit more…

Random sequential adsorption (RSA) of polymer, modeled as a chain of identical spheres, is systematically studied. In order to control precisely anisotropy and number of degrees of freedom, two different kinds of polymers are used. In the…

This work presents a general and unified theory describing block copolymer self-assembly in the presence of free surfaces and nanoparticles in the context of Self-Consistent Filed Theory. Specifically, the derived theory applies to free and…

We study the behavior of very thin liquid films wetting homogeneous planar and spherical substrates. In order to describe a simple fluid at very small scales, we employ a classical density functional theory (DFT). Here, we model a fluid…