Related papers: Configuration Interaction with Antisymmetrized Gem…
In this paper, we extend the framework of improved version of simplified method to take into account the tensor contribution ($i$SMT) and propose AQCM-T, tensor version of antisymmetrized quasi cluster model (AQCM). Although AQCM-T is…
We present an effective ansatz for the wave function of correlated electrons that brings closer the fields of machine learning parameterizations and tensor rank decompositions. We consider a CANDECOMP/PARAFAC (CP) tensor factorization of a…
The combination of Anti-de Sitter space (AdS) methods with light-front holography leads to a semi-classical first approximation to the spectrum and wavefunctions of meson and baryon light-quark bound states. Starting from the bound-state…
Fast and accurate optimization and simulation is widely becoming a necessity for large scale transmission resiliency and planning studies such as N-1 SCOPF, batch contingency solvers, and stochastic power flow. Current commercial tools,…
We present an efficient relativistic implementation of algebraic diagrammatic construction (ADC) theory up to third order for the treatment of electronic ionization potentials (IP), electron affinities (EA), and excitation energies (EE) in…
In this paper, we propose a parallel computing method for the Higher Order Tensor Renormalization Group (HOTRG) applied to a $d$-dimensional $( d \geq 2 )$ simple lattice model. Sequential computation of the HOTRG requires $O ( \chi^{4 d -…
The coherent state model (CSM) is extended so that three negative parity bands are treated on equal footing with three positive parity bands. The six rotational bands are generated by projecting out angular momenta and parities from three…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic structures of strongly correlated systems. Herein, we present…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
The surface state of a 3D topological insulator (3DTI) is a spin-momentum locked conductive state, whose large spin hall angle can be used for the energy-efficient spin orbit torque based switching of an overlying ferromagnet (FM).…
Spontaneous Parametric Down Conversion (SPDC) holds a pivotal role in quantum physics, facilitating the creation of entangled photon pairs, heralded single photons and squeezed light, critical resources for many applications in quantum…
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…
Three dimensional topological superconductors with time reversal symmetry (class DIII) are indexed by an integer $\nu$, the number of surface Majorana cones, according to the free fermion classification. The superfluid B phase of He$^3$…
In this paper, we show how to incorporate cubic and hexagonal anisotropies in interfacial energies in phase field models; this incorporation is achieved by including upto sixth rank tensor terms in the free energy expansion, assuming that…
We employ chordal decomposition to reformulate a large and sparse semidefinite program (SDP), either in primal or dual standard form, into an equivalent SDP with smaller positive semidefinite (PSD) constraints. In contrast to previous…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm…
The configuration interaction relativistic Hartree-Fock (CI-RHF) model is developed in this work. Compared to the conventional configuration interaction shell model (CISM), the CI-RHF model can be applied to study the structural properties…