Related papers: An efficient implementation of two-component relat…
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)$_{\overline{\text{F12}}}$) for high-spin states of open-shell species. The approach is…
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit…
We propose the use of non-equally spaced decoupling pulses for high-resolution selective addressing of nuclear spins by a quantum sensor. The analytical model of the basic operating principle is supplemented by detailed numerical studies…
We use the method of invariants to derive one- and two-band effective Hamiltonians of a noncentrosymmetric two-dimensional electron gas, in the presence of magnetic field. A complete classification of the antisymmetric spin-orbit and…
We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in…
The nonrelativistic Hamiltonians of scalar, spinor and vector particles in the electromagnetic field are studied by applying the Douglas-Kroll-Hess approach. Their relativistic Hamiltonians are expanded on the potential, and the…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins $S_i \geq 1$. To this end, closed, non-recursive expressions…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
Realistic solutions of the spinor-spinor Bethe-Salpeter equation for the deuteron with realistic interaction kernel including the exchange of pi, sigma, omega, rho, eta and delta mesons, are used to systematically investigate relativistic…
We have developed a relativistic coupled-cluster theory to incorporate nuclear spin-dependent interaction Hamiltonians perturbatively. In this theory, the coupled-cluster operators in the electronic sector are defined as tensor operators of…
We propose a spin-half approximation method for two-component condensation in double wells to discuss the quantum entanglement of two components. This approximation is presented to be valid under stationary tunneling effect for odd particle…
Two-dimensional conformal field theories with extended $\cal{W}$-symmetry algebras have dual descriptions in terms of weakly coupled higher spin gravity in AdS$_3\,$ at large central charge. Observables that can be computed and compared in…
I introduce an energy constrained approximate twirling operation that can be used to diagonalize effective logical channels in GKP quantum error correction, project states into the GKP code space and construct a dynamical decoupling…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…