Related papers: A generalized and adaptable tensor-contraction-bas…
We study the ground-state properties of a dilute gas of strongly-interacting fermions in the framework of the coupled-cluster expansion (CCE). We demonstrate that properties such as universality, opening of a gap in the excitation spectrum…
Similar to many Machine Learning models, both accuracy and speed of the Cluster weighted models (CWMs) can be hampered by high-dimensional data, leading to previous works on a parsimonious technique to reduce the effect of "Curse of…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
A general expansion scheme based on the concept of linked cluster expansion from the theory of classical spin systems is constructed for models of interacting electrons. It is shown that with a suitable variational formulation of mean-field…
We generalize the family of approximate momentum average methods to formulate a numerically exact, convergent hierarchy of equations whose solution provides an efficient algorithm to compute the Green's function of a particle dressed by…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
Conventional clustering methods based on pairwise affinity usually suffer from the concentration effect while processing huge dimensional features yet low sample sizes data, resulting in inaccuracy to encode the sample proximity and…
Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such…
This work presents Squeeze, an efficient compact fractal processing scheme for tensor core GPUs. By combining discrete-space transformations between compact and expanded forms, one can do data-parallel computation on a fractal with…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…
We develop a method to calculate the bipartite entanglement entropy of quantum models, in the thermodynamic limit, using a Numerical Linked Cluster Expansion (NLCE) involving only rectangular clusters. It is based on exact diagonalization…
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…
The atomic cluster expansion (ACE) has been highly successful for the parameterisation of symmetric (invariant or equivariant) properties of many-particle systems. Here, we generalize its derivation to anti-symmetric functions. We show how…
The extension of least-squares tensor hypercontracted second- and third-order M{\o}ller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due to the scaling reduction afforded by THC…
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for…
We have developed a method to improve the doping computation efficiency, this method is based on first principles calculations and cluster expansion. First principles codes produce highly accurate total energies and optimized geometries for…