Related papers: Self Consistent Field Theory of Virus Assembly
We study the low-energy quantum electrodynamics of electrons and holes, in a thin graphene wire. We develop an effective field theory (EFT) based on an expansion in p/p_T, where p_T is the typical momentum of electrons and holes in the…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We use effective field theory to study the $\mathrm{\alpha}$-$\mathrm{\alpha}$ resonant scattering in a finite-temperature QED plasma. The static plasma screening effect causes the resonance state $^8$Be to live longer and eventually leads…
Stochastic gradient descent (SGD) is a fundamental tool for training deep neural networks across a variety of tasks. In self-supervised learning, different input categories map to distinct manifolds in the embedded neural state space.…
Using numerical bootstrap method, we determine the critical exponents of the minimal three-dimensional $\mathcal{N}=1$ superconformal field theory (SCFT) to be $\eta_{\sigma}=0.168888(60)$ and $\omega=0.882(9)$. The model was argued in…
A systematic diagrammatic expansion for Gutzwiller-wave functions (DE-GWF) proposed very recently is used for the description of superconducting (SC) ground state in the two-dimensional square-lattice $t$-$J$ model with the hopping electron…
A major part of the interactions involved in the assembly and stability of icosahedral, positive-sense single-stranded RNA (ssRNA+) viruses is electrostatic in nature, as can be inferred from the strong $pH$- and salt-dependence of their…
Atomically detailed simulations of RNA folding have proven very challenging in view of the difficulties of developing realistic force fields and the intrinsic computational complexity of sampling rare conformational transitions. To tackle…
We discuss the global properties of static, spherically symmetric configurations of a self-gravitating real scalar field $\phi$ in general relativity (GR), scalar-tensor theories (STT) and high-order gravity ($L=f(R)$) in various…
We consider self-assembly of proteins into a virus capsid by the methods of molecular dynamics. The capsid corresponds either to SPMV or CCMV and is studied with and without the RNA molecule inside. The proteins are flexible and described…
Optimal transport provides a robust framework for comparing probability distributions. Its effectiveness is significantly influenced by the choice of the underlying ground metric. Traditionally, the ground metric has either been (i)…
In this paper, we investigate the limiting behavior of a continuous-time counterpart of the Stochastic Gradient Descent (SGD) algorithm applied to two-layer overparameterized neural networks, as the number or neurons (ie, the size of the…
We have implemented the $GW$+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare…
We study the sticking rate of atomic hydrogen to suspended graphene using four different methods that include contributions from processes with multiphonon emission. We compare the numerical results of the sticking rate obtained by: (1) the…
We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated…
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…
Despite the wide existence of vesicles in living cells as well as their important applications like drug-delivery, the underlying mechanism of vesicle fusion/fission remains under debate. Here, we develop a constrained self-consistent field…
We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states based on the Gunnarsson-Lundqvist theorem. Within this…
We investigate the coherent transport properties of a DNA chain on a substrate which is subjected to a uniform electric field perpendicular to the surface. On the basis of the effective tight-binding model which simulates charge transport…
A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of…