Related papers: A Wannier-function-based ab initio Hartree-Fock st…
We use a Luttinger-Ward functional approach to study the problem of phonon-mediated superconductivity in electron systems with strong electron-electron interactions (EEIs). Our derivation does not rely on an expansion in skeleton diagrams…
We present a comprehensive study of generalized Wigner crystals across various filling factors for system sizes up to 162 holes employing Hartree-Fock theory and explicitly correlated wave function approaches. While we find broad agreement…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
We construct a wavelet and a generalised Fourier basis with respect to some fractal measures given by one-dimensional iterated function systems. In this paper we will not assume that these systems are given by linear contractions…
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
We construct a Wannier basis for twisted bilayer graphene that is projected only from the Bloch functions of the twisted bilayer flat bands. The $C_3$ and $C_{2} \mathcal{T}$ symmetries act locally on the Wannier functions while the Wannier…
We present a Bethe approximation to study lattice models of linear polymers. The approach is variational in nature and based on the cluster variation method (CVM). We focus on a model with $(i)$ a nearest neighbor attractive energy…
We study Bose-Hubbard models on tight-binding, non-Bravais lattices, with a filling of one boson per unit cell -- and thus fractional site filling. At integer filling of a unit cell neither symmetry breaking nor topological order is…
Lattice polarons, quasiparticles arising from the interaction between an impurity and its surrounding bosonic environment confined to a lattice system, have emerged as a platform for generating complex few-body states, probing many-body…
Magic angle twisted bilayer graphene (MATBG) hosts narrow moir\'e bands with meV-scale energy splittings, making its correlated phases sensitive to both material parameters and modeling choices in low-energy downfolding. We develop an ab…
We revisit the Hofstadter butterfly for a subset of topologically trivial Bloch bands arising from a continuum free electron Hamiltonian in a periodic lattice potential. We employ the recently developed procedure -- which was previously…
Targeting faint polarization patterns arising from Primordial Gravitational Waves in the Cosmic Microwave Background requires excellent observational sensitivity. Optical elements in small aperture experiments such as Bicep3 and Keck Array…
In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum…
Electroactive polymers are smart materials that can be used as actuators, sensors, or energy harvesters. We focus on a pseudo trilayer based on PEDOT, a semiconductor polymer: the central part consists of two interpenetrating polymers and…
The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap across these structures decreases with the rise of sp3-carbon…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
Recent measurements of the force versus extension curves in stretched single stranded DNA, under conditions where the hydrogen bonding between complementary bases is inhibited, provide a new handle for the study of self-avoiding effects in…
We study Hartree-Fock, Gutzwiller, Baeriswyl, and combined Gutzwiller-Baeriswyl wave functions for the exactly solvable one-dimensional $1/r$-Hubbard model. We find that none of these variational wave functions is able to correctly…
Using a lattice-gas model with pairwise interactions, we study the ordered structures, coverage dependence of the heat of adsorption, and other experimentally observable behavior of adsorbed CO overlayers on Pd(100) single crystal surfaces.…