Related papers: Selected non-orthogonal configuration interaction …
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
We apply a stochastic resolution of identity approximation (sRI) to the CC2 method for excitation energy calculations. A set of stochastic orbitals are employed to decouple the crucial 4-index electron repulsion integrals and optimize the…
Current Non-Orthogonal Configuration Interaction (NOCI) methods often use a set of Self-Consistent Field (SCF) states selected based on chemical intuition. However, it may be challenging to track these SCF states across a dissociation…
Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods.…
I describe harmonic-oscillator-based effective theory (HOBET) and explore the extent to which the effects of excluded higher-energy oscillator shells can be represented by a contact-gradient expansion in next-to-next-to-leading order…
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…
We calculate thermodynamic properties of soft-core lattice bosons with on-site $n$-body interactions using up to twelfth and tenth order strong coupling expansion in one and two dimensional cubic lattices at zero temperature. Using linked…
Elastic interaction of pressurized spherical cavities embedded in a three-dimensional hyperelastic medium is computationally analyzed. Using finite element analysis across several positive and negative pressure scenarios, we calculate the…
We study a LiCs strongly-interacting molecular gas loaded into an one-dimensional optical lattice at quarter filling. The molecules are in the lowest electronic and vibrational state, $X^{1}\Sigma$ ($\nu=0$). Due to the large intermolecular…
Colloidal semiconductor nanoplatelets, in which carriers are strongly confined only along one dimension, present fundamentally different excitonic properties than quantum dots, which support strong confinement in all three dimensions. In…
An approach which allows to include the corrections from non-orthogonality of electron states in contacts and quantum dots is developed. Comparison of the energy levels and charge distributions of electrons in 1D quantum dot (QD) in…
We study the dynamics of a two-component Bose-Einstein condensate (BEC) of $^{174}$Yb atoms coherently driven on a narrow optical transition. The excitation transfers the BEC to a superposition of states with different internal and momentum…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
We report a novel optical multistability in two core oppositely directed saturable coupler (ODSC) with negative index material (NIM) channel. The dynamics are studied using the Langrangian variational method and Jacobi elliptic functions…
Adhesive forces are capable of deforming a soft elastic object when it comes in contact with a flat rigid substrate. The contact is in stable equilibrium if the total energy of the system arising from the elastic and surface forces exhibits…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction singles (CIS) approximation. This model captures a number of…
Self-assembly of nanoparticles can enable composites with pre-designed properties but remains challenged by reproducing structural diversity of atomic and molecular crystals. We combine anisotropic elastic and weakly screened electrostatic…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…