Related papers: High-Order Coupled Cluster Method (CCM) Calculatio…
Recently, as demonstrated by an antiferromagnetic spin-lattice application, we have successfully extended the coupled-cluster method (CCM) to a variational formalism in which two sets of distribution functions are introduced to evaluate…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Using the coupled cluster method for high orders of approximation and complementary exact diagonalization studies we investigate the ground state properties of the spin-1/2 $J_1$--$J_2$ frustrated Heisenberg antiferromagnet on the square…
Correlation clustering is a central topic in unsupervised learning, with many applications in ML and data mining. In correlation clustering, one receives as input a signed graph and the goal is to partition it to minimize the number of…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
We study the ground state of a spin-half Heisenberg antiferromagnet on the stacked kagome lattice by using a spin-rotation-invariant Green's-function method. Since the pure two-dimensional kagome antiferromagnet is most likely a…
Fuzzy C-Means (FCM) is a widely used clustering method. However, FCM and its many accelerated variants have low efficiency in the mid-to-late stage of the clustering process. In this stage, all samples are involved in the update of their…
The reformulated coupled-cluster method (CCM), in which average many-body potentials are introduced, provides a useful framework to organize numerous terms appearing in CCM equations, which enables us to clarify the structure of the CCM…
We study the decomposition of the Coulomb integrals of periodic systems into a tensor contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small…
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…
A novel combined unitary and symmetric group approach is used to study the spin-$\frac{1}{2}$ Heisenberg model and related Fermionic systems in a spin-adapted representation, using a linearly-parameterised Ansatz for the many-body wave…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
We present a method for the direct calculation of the spin stiffness by means of the coupled cluster method. For the spin-half Heisenberg antiferromagnet on the square, the triangular and the cubic lattices we calculate the stiffness in…
A consequent approach is proposed to construct symplectic force-gradient algorithms of arbitrarily high orders in the time step for precise integration of motion in classical and quantum mechanics simulations. Within this approach the basic…
We present an algorithm for cluster dynamics to efficiently simulate large systems on MIMD parallel computers with large numbers of processors. The method divides physical space into rectangular cells which are assigned to processors and…
Thermodynamic quantities and correlation functions (CFs) of the classical antiferromagnet on the kagom\'e lattice are studied for the exactly solvable infinite-component spin-vector model, D \to \infty. In this limit, the critical coupling…