Related papers: Optimal-Reference Excited State Methods: Static Co…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Strongly correlated systems are well described as a configuration interaction of Slater determinants classified by their number of unpaired electrons. This treatment is however unfeasible. In this manuscript, it is demonstrated that single…
Algebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of excited states in molecules with unpaired…
We introduce coupled-cluster (CC) theory for the numerical study of the normal state of two-component, dilute Fermi gases with attractive, short-range interactions at zero temperature. We focus on CC theory with double excitations (CCD) and…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
The presence of correlations in physical systems can be a valuable resource for many quantum information tasks. They are also relevant in thermodynamic transformations, and their creation is usually associated to some energetic cost. In…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
The Strongly Coupled Standard Model predicts a rich spectrum of excited states at the Fermi scale. We study the first radial excitations of the vector bosons. The inclusion of these new states affects the low energy phenomenology of the…
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
In this paper, numerical simulations of four-mode continuous-variable cluster states with different topologies in the framework of measurement-based quantum computation are presented. By utilizing the symplectic representation and…
We introduce perturbation and coupled-cluster theories based on a cluster mean-field reference for describing the ground state of strongly-correlated spin systems. In cluster mean-field, the ground state wavefunction is written as a simple…
We apply Coupled Cluster Method to a strongly correlated lattice and develop the Spectral Coupled Cluster equations by finding an approximation to the resolvent operator, that gives the spectral response for an certain class of probe…
The iterative quantum phase estimation algorithm, applied to calculating the ground state energies of quantum chemical systems, is theoretically appealing in its wide scope of being able to handle both weakly and strongly correlated…
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…