Related papers: An efficient implementation of two-component relat…
Spin-orbit coupling in crystals is known to lead to unusual direction dependent exchange interactions, however understanding of the consequeces of such effects in molecular crystals is incomplete. Here we perform four component relativistic…
Although one-loop calculations provide a realistic description of bulk and single-particle nuclear properties, it is necessary to examine loop corrections to develop a systematic finite-density power-counting scheme for the nuclear…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
We demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Greens function coupled cluster (GFCC) formalism to calculate…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants enable rigorous treatment of both S_z and S^2…
We propose a practical, scalable, and efficient scheme for quantum computation using spatially separated matter qubits and single photon interference effects. The qubit systems can be NV-centers in diamond, Pauli-blockade quantum dots with…
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Aiming at relativistic description of gluons in hadrons, the renormalization group procedure for effective particles (RGPEP) is applied to baryons in QCD of heavy quarks. The baryon eigenvalue problem is posed using the Fock-space…
We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the…
Starting with the valence bond solid (VBS) ground state of the 1D AKLT Hamiltonian, we make a partition of the system in 2 subsystems $A$ and $B$, where $A$ is a block of $L$ consecutive spins and $B$ is it's complement. In that setting we…
We describe the implementation of total angular momentum dependent pseudopotentials in a plane wave formulation of density functional theory. Our approach thus goes beyond the scalar-relativistic approximation usually made in ab initio…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
An exact general theory of heteronuclear decoupling is presented for spin-1/2 IS systems. RF irradiation applied to the I spins decouples the S spins by reversing the sign of antiphase magnetization. A one-to-one correspondence is…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Studying the response of quantum systems is essential for gaining deeper insights into the fundamental nature of matter and its behavior in diverse physical contexts. Computation of nuclear response is critical for many applications, but…
We devise a deterministic algorithm to efficiently sample high-quality solutions of certain spin-glass systems that encode hard optimization problems. We employ tensor networks to represent the Gibbs distribution of all possible…