相关论文: An N$^5$-scaling excited-state-specific perturbati…

We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…

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 explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…

A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…

Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable method that can treat xCT states…

In quantum chemistry, obtaining a system's mean-field solution and incorporating electron correlation in a post Hartree-Fock (HF) manner comprise one of the standard protocols for ground-state calculations. In principle, this scheme can…

This paper demonstrates that a computer aided perturbation theory can easily be realized by use of a cumulant approach. In contrast to a recent alternative formulation on the basis of Wegner's flow equation method the present approach can…

The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic molecules studied by Schreiber et al. [M. Schreiber, M.R.…

We present a reduced-cost equation-of-motion coupled-cluster method for excited states, built on a new state-specific frozen natural orbital (SS-FNO) framework. This approach enables systematic and controllable truncation of the virtual…

We propose two different schemes for second-order perturbation theory with spin-projected Hartree-Fock. Both schemes employ the same ansatz for the first-order wave function, which is a linear combination of spin-projected configurations.…

We investigate the use of perturbation theory in finite sized frustrated spin systems by calculating the effect of quantum fluctuations on coherent states derived from the classical ground state. We first calculate the ground and first…

Approximating ground and a fixed number of excited state energies, or equivalently low order Hamiltonian eigenvalues, is an important but computationally hard problem. Typically, the cost of classical deterministic algorithms grows…

We present a generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of…

We present a novel and cost-effective approach of using a second similarity transformation of the Hamiltonian to include the missing higher-order terms in the second-order approximate coupled cluster singles and doubles (CC2) model. The…

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…

We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…

We compute modular Hamiltonians for excited states obtained by perturbing the vacuum with a unitary operator. We use operator methods and work to first order in the strength of the perturbation. For the most part we divide space in half and…

A quenched second order phase transition is modeled by an effective $\Phi^4$-theory with a time-dependent Hamiltonian $\hat{H} (t)$, whose symmetry is broken spontaneously in time. The quantum field evolves out of equilibrium…

We propose a variational perturbation method based on the observation that eigenvalues of each parity sector of both the anharmonic and double-well oscillators are approximately equi-distanced. The generalized deformed algebra satisfied by…

Recently we have computed the third order corrections to the ground state energy of the arbitrarily polarized diluted gas of spin 1/2 fermions interacting through a spin-independent repulsive two-body potential. Here we extend this result…