Related papers: NMTO Wannier-like functions for insulators and met…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…
We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$ due to the combination of spin-orbit coupling and lack of inversion…
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in…
The most popular electronic structure method, the linear muffin-tin orbital method (LMTO), in its full-potential (FP) and relativistic forms has been extended to calculate the spectroscopic properties of materials form first principles,…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
The hallmark of topological crystalline insulators is the emergence of a robust electronic state in a bandgap localized at the boundary of the material. However, end, edge, and surface states can also have a nontopological origin.…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
Wigner functions are broadly used to probe non-classical effects in the macroscopic world. Here we develop an orbital-free functional framework to compute the 1-body Wigner quasi-probability for both fermionic and bosonic systems. Since the…
Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the…
High-order topological insulators (HOTIs), as generalized from topological crystalline insulators (TCIs), are characterized with lower-dimensional metallic boundary states protected by spatial symmetries of a crystal, whose theoretical…
The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…
Recent experimental discovery of fractional Chern insulators at zero magnetic field in moir\'e superlattices has sparked intense interests in bringing Landau level physics to flat Chern bands. In twisted MoTe$_2$ bilayers (tMoTe$_2$),…
We present an overview of the role of generating functions in quantum mechanical contexts, mainly in the modern theory of polarization and in the study of quantum phase transitions. Generating functions enable the derivation of moments and…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…
Boundary obstructed topological insulators are an unusual class of higher-order topological insulators with topological characteristics determined by the so-called Wannier bands. Boundary obstructed phases can harbor hinge/corner modes, but…
For a class of closed manifolds N, we construct a family of functions on the Hamiltonian group G of the cotangent bundle T*N. These restrict to homogeneous quasi-morphisms on the subgroup generated by Hamiltonians with support in a given…
Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in $d$-electron-based…