Related papers: A new computational framework for spinor-based rel…
We use a previously developed scattering-amplitudes-based framework for determining two-body Hamiltonians for generic binary systems with arbitrary spin $S$. By construction this formalism bypasses difficulties with unphysical singularities…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
We present a formulation of relativistic self-consistent $GW$ for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar…
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely Dirac invariants, simplifying the treatment of the angular…
We compute the conservative two-body Hamiltonian of a compact binary system with a spinning black hole through $\mathcal{O}(G^3)$ to all orders in velocity, including linear and quadratic spin terms. To obtain our results we calculate the…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
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 incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
We use the manifestly conformally invariant description of a Lorentzian conformal structure in terms of a parabolic Cartan geometry in order to introduce a superalgebra structure on the space of twistor spinors and normal conformal vector…
Recent developments of high-order CCM have been to extend existing formalism and codes to $s \ge \frac 12$ for both the ground and excited states. In this article, we describe how "generalised" expectation values for a wide range of one-…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
A set of two-parameter bi-orthogonal eigen-spinors has been constructed from a deformed pseudo- Hermitian extension of Pauli Hamiltonian and its Hermitian conjugate. The Hamiltonians thus obtained are iso-spectral to the original Pauli…
We present a computationally efficient relativistic formulation of the equation-of-motion coupled-cluster method for the double electron attachment problem. In this work, the exact two-component Hamiltonian within the atomic mean-field…
The analytical relations in position, momentum and four-dimensional spaces are established for the expansion and one-range addition theorems of relativistic complete orthonormal sets of exponential type spinor wave functions and Slater…
Two-component spinors are the basic ingredients for describing fermions in quantum field theory in four space-time dimensions. We develop and review the techniques of the two-component spinor formalism and provide a complete set of Feynman…
We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabilities in systems with significant relativistic and…
A set of exactly computable orthonormal basis functions that are useful in computations involving constituent quarks is presented. These basis functions are distinguished by the property that they fall off algebraically in momentum space…
Relativistic basis sets of quintuple-zeta quality are presented for the s-block elements. The basis sets include SCF exponents for the occupied spinors and for the np shell (the latter is considered here a valence orbital). Valence and core…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…