Related papers: An efficient implementation of two-component relat…
The detection and parametrization of molecular clumps is the first step in studying them. We propose a method based on Local Density Clustering algorithm while physical parameters of those clumps are measured using the Multiple Gaussian…
Stochastic master equations are often used to describe conditional spin squeezing of atomic ensemble, but are limited so far to the systems with few atoms due to the exponentially increased Hilbert space. In this article, we present an…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
We discuss the construction of low-energy tight-binding Hamiltonians for condensed matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
The coherence time of an electron spin decohered by the nuclear spin environment in a quantum dot can be substantially increased by subjecting the electron to suitable dynamical decoupling sequences. We analyze the performance of high-level…
We present an exact spin-elimination technique that reduces the dimensionality of both quadratic and k-local Ising Hamiltonians while preserving their original ground-state configurations. By systematically replacing each removed spin with…
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled cluster parametrization, using…
Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular…
We derive a general relativistic Hamiltonian valid for both bound and scattering systems by reducing the four-component Dirac equation to a two-component Dirac-Pauli form. Unlike conventional approaches, our formulation includes first-order…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Long qubit coherence and efficient atom-photon coupling are essential for advanced applications in quantum communication. One technique to maintain coherence is dynamical decoupling, where a periodic sequence of refocusing pulses is…
The dissociation energy, equilibrium distance, and spectroscopic constants for the $^1\Sigma_g^+$ ground state of the Yb$_2$ molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core…
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method…
We present an accelerated algorithm for the solution of static Hamilton-Jacobi-Bellman equations related to optimal control problems. Our scheme is based on a classic policy iteration procedure, which is known to have superlinear…
Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods including spin-orbit coupling in the Molcas/OpenMolcas…
We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…
We experimentally investigate a superconducting circuit composed of two flux qubits ultrastrongly coupled to a common LC resonator. Owing to the large anharmonicity of the flux qubits, the system can be described well by a generalized Dicke…
The similarity renormalization group is used to transform Dirac Hamiltonian into a diagonal form, which the upper (lower) diagonal element becomes an operator describing Dirac (anti-)particle. The eigenvalues of the operator are verfied to…