Related papers: Combining Multilevel Hartree Fock and Multilevel C…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
Quantum information processing with multi-level systems (qudits) provides additional features and applications than the two-level systems. However, qudits are more prone to dephasing and dynamical decoupling for qudits has never been…
Confined electromagnetic modes strongly couple to collective excitations in ensembles of quantum emitters, producing light-matter hybrid states known as polaritons. Under such conditions, the discrete multilevel spectrum of molecular…
Phoretic particles exploit local self-generated physico-chemical gradients to achieve self-propulsion at the micron scale. The collective dynamics of a large number of such particles is currently the focus of intense research efforts, both…
We extend results of [Liu et al. Proc. Roy. Soc. Lond. A 469, 20130240, 2013] on artificial magneto-electric coupling and magnetism in moderate contrast dielectric layered media via high-order homogenization to the three-dimensional…
In this paper, we consider a monolithic approach to handle coupled fluid-structure interaction problems with different hyperelastic models in an all-at-once manner. We apply Newton's method in the outer iteration dealing with nonlinearities…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
We present a quantum theory for a fully coupled hybrid optomechanical system where all mutual couplings between a two-level atom, a confined photon mode and a mechanical oscillator mode are considered. In such a configuration, new quantum…
We study a simple model consisting of an atomic ion and a polar molecule trapped in a single setup, taking into consideration their electrostatic interaction. We determine analytically their collective modes of excitation as a function of…
Multipartite entanglement is a key resource for various quantum information tasks. Here, we present a scheme for generating genuine tripartite entanglement via nonlinear optical processes. We derive, in the Fock basis, the corresponding…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of solvent hydrodynamics. The multiscale approach is based on a…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…
The spin-half XXZ model on the linear chain and the square lattice are examined with the extended coupled cluster method (ECCM) of quantum many-body theory. We are able to describe both the Ising-Heisenberg phase and the XY-Heisenberg…
We show how to simulate a model of many molecules with both strong coupling to many vibrational modes and collective coupling to a single photon mode. We do this by combining process tensor matrix product operator methods with a mean-field…