Related papers: A Transcorrelated Wave-Function Framework for Soli…
The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
We present a comprehensive study of the vacancy in bulk silicon in all its charge states from 2+ to 2-, using a supercell approach within plane-wave density-functional theory, and systematically quantify the various contributions to the…
We propose a method for analyzing two-dimensional symmetry protected topological (SPT) wavefunctions using a correspondence with conformal field theories (CFTs) and integrable lattice models. This method generalizes the CFT approach for the…
A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…
This work deals with the micromechanical study of periodic thermo-diffusive elastic multi-layered materials, which are of interest for the fabrication of solid oxide fuel cells (SOFCs). The focus is on the dynamic regime, that is…
Extended objects such as line or surface operators, interfaces or boundaries play an important role in conformal field theory. Here we propose a systematic approach to the relevant conformal blocks which are argued to coincide with the wave…
Defects in solid-state materials play a central role in determining coherence, stability, and performance in quantum technologies. Although narrowband techniques can probe specific resonances with high precision, a broadband spectroscopic…
In this paper we investigate the effect of strong electronic interactions on the thermoelectric properties of a simple generic system, consisting of a single correlated layer sandwiched between two metallic leads. Results will be given for…
Physics based emulators offer a fast and reliable replacement for an exact solution of the scattering problem in nuclear physics. Previous work developed a reduced-basis emulator for single-channel elastic scattering using an optical…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
In this paper, we propose a new type of bulk-boundary correspondence as a generic approach to theoretically and experimentally detect fragile topological states. When the fragile phase can be written as a difference of a trivial atomic…
We investigate the feasibility of analyzing deep inelastic structure functions in Hamiltonian formalism by combining the light-front BJL limit of high energy amplitudes and the Fock space (multi-parton) description of hadrons. This study is…
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…
This is Part II of the paper series on data-compatible T-matrix completion (DCTMC), which is a method for solving nonlinear inverse problems. Part I of the series contains theory and here we present simulations for inverse scattering of…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
A natural calculus for describing the bound-state structure of relativistic composite systems in quantum field theory is the light-front Fock expansion which encodes the properties of a hadrons in terms of a set of frame-independent…
Topological defects with symmetry-breaking phase transitions have captured much attention. Vortex generated by topological defects exhibits exotic properties and its flow direction can be switched by altering the spin configurations.…