Related papers: Helical Organic and Inorganic Polymers
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
The shape of the building blocks plays a crucial role in directing self-assembly towards desired architectures. Out of the many different shapes, helix has a unique position. Helical structures are ubiquitous in nature and a helical shape…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
A versatile and transferable coarse-grained (CG) model was developed to investigate the self-assembly of two ubiquitous methacrylate-based copolymers: poly(ethylene oxide-b-methylmethacrylate) (PEO-b-PMMA) and poly(ethylene…
The non-equilibrium structural and dynamical properties of a flexible polymer tethered to a reflecting wall and subject to oscillatory linear flow are studied by numerical simulations. Polymer is confined in two dimensions and is modeled as…
In a multiply hydrogenated polymer of phenalenyl tessellation molecules (PTMs), spatially overlapping zero modes appear, and three spin-aligned electron spins per PTM are generated through direct exchange interactions in the strongly…
Limited-valency colloidal particles can self-assemble into polymeric structures analogous to molecules. While their structural equilibrium properties have attracted wide attention, insight into their dynamics has proven challenging. Here,…
Metamaterial homogenization theories usually start with crude approximations that are valid in certain limits in zero order, such as small frequencies, wave vectors and material fill fractions. In some cases they remain surprisingly robust…
We study ballistic transport in periodically gated bilayer graphene as a candidate for a 2D electronic metamaterial. Our calculations use the equilibrium Green function formalism and take into account quantum corrections to charge density…
Current research presents an innovative model of half-space plasmon excitations for electron gas of arbitrary degeneracy in an ambient jellium-like positive background . The linearized Schr\"{o}dinger-Poisson system is used to derive…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Generic interactions e.g. the Coulomb or other long ranged radially symmetric repulsive interactions between monomers of bead-spring model of a semi-flexible polymer induce instabilities in a initially straight polymer chain to form long…
The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P) and temperatures (T). However, anharmonicity, electronic…
In this thesis, we give three examples of applying high energy physics method or idea in strongly correlated electron system. The first one is considering a curved space-time hydrodynamics theory for twisted bilayer graphene (TBG) and…
We expand the quantum mechanical wavefunction in a complete set of square integrable orthonormal basis such that the matrix representation of the Hamiltonian operator is tridiagonal and symmetric. Consequently, the matrix wave equation…
A simple model of noninteracting electrons with a separable one-body potential is used to discuss the possible pole structure of single particle Green's functions for fermions on unphysical sheets in the complex frequency plane as a…
Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total…
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…