Related papers: Electron correlation in solids via density embeddi…
Leveraging topological properties in the response of electromagnetic systems can greatly enhance their potential. Although the investigation of singularity-based electromagnetics and non-Hermitian electronics has considerably increased in…
We consider a 2D ballistic and quasi-ballistic structures with spin-orbit-related splitting of the electron spectrum. The ballistic region is attached to the leads with a voltage applied between them. We calculate the edge spin density…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
We study a lattice-gas model of penetrable particles on a square-lattice substrate with same-site and nearest-neighbor interactions. Penetrability implies that the number of particles occupying a single lattice site is unlimited and the…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
The recently proposed Householder transformed density-matrix functional embedding theory (Ht-DMFET) [Sekaran et al., Phys. Rev. B 104, 035121 (2021)], which is equivalent to (but formally simpler than) density matrix embedding theory (DMET)…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Landau's quasiparticle formalism is generalized to describe a wide class of strongly correlated Fermi systems, in addition to conventional Fermi liquids. This class includes (i) so-called marginal exemplars and (ii) systems that harbor…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
A brief history of the impurity theories in semiconductors is provided. A bound exciton model is proposed for both donor- and acceptor- like impurities and point defects, which offers a unified understanding for "shallow" and "deep"…
In this work we study the formation and dynamics of polarons in a system with a few impurities in a lattice immersed in a Bose-Einstein condensate (BEC). This system has been experimentally realized using ultracold atoms and optical…
In complex systems, it is often the case that the region of interest forms only one part of a much larger system. The idea of joining two different quantum simulations - a high level calculation on the active region of interest, and a low…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…