Related papers: Deriving \textit{ab initio} model Hamiltonians for…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
In this study we consider the Hamiltonian approach for the construction of a map for a system with nonlinear resonant interaction, including phase trapping and phase bunching effects. We derive basic equations for a single resonant…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
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…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
We abstract the essential features of holographic dimer models, and develop several new applications of these models. First, semi-holographically coupling free band fermions to holographic dimers, we uncover novel phase transitions between…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
Light can mediate effective dipole-dipole interactions between atoms or quantum emitters coupled to a common environment. Exploiting them to tailor a desired effective Hamiltonian can have major applications and advance the search for…
Based on the standard many-fermion field theory, the authors construct models describing ultracold fermions in a 1D optical lattices by implementing a mode expansion of the fermionic field operator where modes, in addition to space…
The present paper is the first of two articles aimed at constructing $n$-degree-of-freedom Hamiltonian systems by an algebraic approach. In molecular spectroscopy, the construction of vibrational Hamiltonian for strongly excited molecular…
We develop several configuration interaction approaches for characterizing the electronic structure of an adsorbate on a metal surface (at least in model form). When one can separate adsorbate from substrate, these methods can achieve a…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
The recently proposed pair-interaction model is applied to study a series of refractory high entropy alloys. The results demonstrate the simplicity, robustness, and high accuracy of this model in predicting the configuration energies of…
Topological photonics has recently emerged as a very general framework for the design of unidirectional edge waveguides immune to back-scattering and deformations, as well as other platforms that feature extreme nonreciprocal wave…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
Colloidal model systems allow for a flexible tuning of particle sizes, particle spacings and mutual interactions at constant temperature. Colloidal suspensions typically crystallize as soon as the interactions get sufficiently strong and…
An {\em ab initio} (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the…
We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small,…