Related papers: A reduced-cost two-component relativistic equation…
The relativistic coupled-cluster (RCC) method is a powerful many-body method, particularly in the evaluation of electronic wave functions of heavy atoms and molecules, and can be used to calculate various atomic and molecular properties.…
We present a spin-free, size-extensive, and size-consistent coupled cluster method based on a generalised normal ordered exponential ansatz. This approach is a natural generalisation of single-reference coupled cluster theory for arbitrary…
We study the ground and low-lying excited states of O-15, O-17, N-15, and F-17 using modern two-body nucleon-nucleon interactions and the suitably designed variants of the ab initio equation-of-motion coupled-cluster theory aimed at an…
We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…
The quantum equation-of-motion (qEOM) method with singles and doubles has been suggested to study electronically excited states while it fails to predict the excitation energies dominated by double excitations. In this work, we present an…
We present a relativistic treatment of the problem of soft electromagnetic structure by the modified instant form of relativistic Hamiltonian dynamics. Our approach uses relativistic parametrization and so picks out the relativistic…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
A scheme is presented to decompose the exponential of a two-body operator in a discrete sum over exponentials of one-body operators. This discrete decomposition can be used instead of the Hubbard-Stratonovich transformation in…
We present a fast and efficient method to compute the inclusive two-particle two-hole (2p-2h) electroweak responses in the neutrino and electron quasielastic inclusive cross sections. The method is based on two approximations. The first…
For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs) highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are required. Especially the accurate…
With growing demand for time-domain simulations of correlated many-body systems, the development of efficient and stable integration schemes for the time-dependent Schr\"odinger equation is of keen interest in modern electronic structure…
We present a simple relativistic exact 2-component (X2C) Hamiltonian that models two-electron picture-change effects using Lehtola's superposition of atomic potentials (SAP) [S. Lehtola, J. Chem. Theory Comput. 15, 1593-1604 (2019)]. The…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
While the diagonalization of a quadratic bosonic form can always be done using a Bogoliubov transformation, the practical implementation for systems with a large number of different bosons is a tedious analytical task. Here we use the…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
We generalize the Aufbau suppressed coupled cluster formalism into the realm of doubly excited states by deriving, implementing, and testing a wave function initialization strategy that allows the zeroth order wave function to match the…
A method is presented for the unbiased numerical computation of two-particle response functions of correlated electron materials via a solution of the dynamical mean-field equations in the presence of a perturbing field. The power of the…
The analysis of correlation energy of the simplest first approximation of a variational method for the intrashell states of two-electron atoms is the purpose of the present work. This method allows to divide energy of atom on Coulomb and…