Related papers: Local correlation method for metals: benchmarks fo…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
Computational screening is indispensable for the efficient design of high-entropy alloys (HEAs), which hold considerable potential for catalytic applications. However, the chemical space of HEAs is exponentially vast with respect to the…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They…
By means of density functional theory we have undertaken a structural, electronic and magnetic survey of the adsorption of the Fe_xPt_y(x,y=<4) clusters on MgO (001) surface under the generalized gradient approximation. We have tested…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
The calculation of the MP2 correlation energy for extended systems can be viewed as a multi-dimensional integral in the thermodynamic limit, and the standard method for evaluating the MP2 energy can be viewed as a trapezoidal quadrature…
Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…
Performing analytic of household load curves (LCs) has significant value in predicting individual electricity consumption patterns, and hence facilitate developing demand-response strategy, and finally achieve energy efficiency improvement…
In order to efficiently explore the chemical space of all possible small molecules, a common approach is to compress the dimension of the system to facilitate downstream machine learning tasks. Towards this end, we present a data driven…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
We propose a multireference linearized coupled cluster theory using matrix product states (MPS-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration…
The main task of an energy calibration is to find a relation between pulse-height values and the corresponding energies. Doing this for each pulse-height channel individually requires an elaborated input spectrum with an excellent counting…
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Cs adsorption on the Si(001) surface for 0.5 and 1 ML coverages. We found that the saturation…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…