Related papers: Configuration Interaction with Antisymmetrized Gem…
A size-extensive, converging, black-box, ab initio coupled-cluster ($\Delta$CC) ansatz is introduced that computes the energies and wave functions of stationary states from any degenerate or nondegenerate Slater-determinant references with…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
The interplay between advances in stochastic and deterministic algorithms has recently led to development of interesting new selected configuration interaction (SCI) methods for solving the many body Schr\"{o}dinger equation. The…
Hylleraas-Configuration Interaction (Hy-CI) calculations on the ground $1^1$S state of helium atom are presented using s-, p-, d-, and f-Slater orbitals of both real and complex form. Techniques of construction of adapted configurations,…
Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum…
In a previous work (arXiv:2010.02027) we showed how the full configuration interaction (FCI) ground state energy can be obtained as a functional of an arbitrary reference wavefunction by means of a gradient descent or quasi-Newton…
Using the recently-proposed ``activation-relaxation technique'' for optimizing complex structures, we develop a structural model appropriate to a-GaAs which is almost free of odd-membered rings, i.e., wrong bonds, and possesses an almost…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
One of the key ingredients of many LOCC protocols in quantum information is a multiparticle (locally) maximally entangled quantum state, aka a critical state, that possesses local symmetries. We show how to design critical states with…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…
Proposals for solid state quantum computing are extremely promising as they can be used to built room temperature quantum computers. If such a quantum computer is ever built it would require in-built sources of nonclassical states required…
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…
We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
Full coherent control and generation of superpositions of the quantum harmonic oscillator are not only of fundamental interest but are crucial for applications in quantum simulations, quantum-enhanced metrology and continuous-variable…
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, which showed to efficiently recover both dynamic and static…
The Unit Commitment problem with AC power flow constraints (UC-ACOPF) is a non-convex mixed-integer nonlinear programming (MINLP) problem encountered in power systems. Its combination of combinatorial complexity and non-convex nonlinear…