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We propose an efficient approach to semidefinite spectral clustering (SSC), which addresses the Frobenius normalization with the positive semidefinite (p.s.d.) constraint for spectral clustering. Compared with the original Frobenius norm…
We present a phase field theory for binary crystal nucleation. In the one-component limit, quantitative agreement is achieved with computer simulations (Lennard-Jones system) and experiments (ice-water system) using model parameters…
This work outlines an exact combinatorial approach to finite coagulating systems through recursive equations and use of generating function method. In the classic approach the mean-field Smoluchowski coagulation is used. However, the…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic…
We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration and volume dependent effective…
The chiral spin textures of a two-dimensional (2D) triangular system, where both antiferromagnetic (AF) Heisenberg exchange and chiral Dzyaloshinsky-Moriya interactions co-exist, are investigated numerically with an optimized quantum Monte…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
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…
We demonstrate a method of creating photonic two-dimensional cluster states that is considerably more efficient than previously proposed approaches. Our method uses only local unitaries and type-I fusion operations. The increased efficiency…
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or…
We perform ab initio simulations of the total and partial Auger decay widths of 1s^-1, 2s^-1, and 2p^-1 ionized hydrogen sulfide and 2s^-1 ionized argon with non-Hermitian quantum chemistry. We use coupled cluster theory with single and…
The coupled cluster method (CCM) is applied to the spin-one anisotropic Heisenberg antiferromagnet (HAF) on the square lattice at zero temperature using a new high-order CCM ground-state formalism for general quantum spin number ($s \ge…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
In this paper, we propose an efficient method for solving multi-dimensional Riesz space fractional diffusion equations with variable coefficients. The Crank-Nicolson (CN) method is used for temporal discretization, while the fourth-order…
Two dimensional coherent spectroscopy (2DCS) probes the nonlinear optical response of correlated systems. An interesting application is the study of fractionalized excitations, which are challenging to distinguish unambiguously in linear…
We use the coupled cluster method (CCM) to study the ground-state properties and lowest-lying triplet excited state of the spin-half {\it XXZ} antiferromagnet on the square lattice. The CCM is applied to it to high orders of approximation…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…