Related papers: Highly Accurate Expectation Values Using High-Orde…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
To efficiently implement many-particle quantum simulations on quantum computers we develop and present methods for inverting the Campbell-Baker-Hausdorff lemma to 3rd and 4th order in the commutator. That is, we reexpress exp{-i(H_1 + H_2 +…
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…
Automatic differentiation is a tool for numerically calculating derivatives of a given function up to machine precision. This tool is useful for quantum chemistry methods, which require the calculation of gradients either for the…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
We present an ab initio study of electronically excited states of three-dimensional solids using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD). The explicit use of…
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the triples equations and demonstrate that it can also improve…
Experiments at the LHC are collecting a wealth of data with an unprecedented level of precision. As a consequence, the theoretical error is now starting to lag behind the experimental one, and a ceaseless effort is required to reduce the…
We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron…
Making use of the Effective Field Theory(EFT) expansion recently developed by the authors, we compute the charge form factor of triton up to next-to-next-to-leading order (N$^2$LO). The three-nucleon forces(3NF) is required for…
Easy and effective usage of computational resources is crucial for scientific calculations. Following our recent work of machine-learning (ML) assisted scheduling optimization [Ref: J. Comput. Chem. 2023, 44, 1174], we further propose 1)…
Moessbauer transmission spectra for the 14.41-keV resonant line in 57Fe have been collected at room temperature by using 57Co(Rh) commercial source and alpha-Fe strain-free single crystal as an absorber. The absorber was magnetized to…
We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Interaction Quantum Monte Carlo. We describe an initiator…
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…
We calculate higher-order soft-gluon corrections for the associated production of a top-antitop quark pair and a Higgs boson ($t{\bar t}H$ production) using resummation in one-particle-inclusive (1PI) kinematics. By adding these corrections…
We investigate electric quadrupole hyperfine structure constant ($B$) results in $^{135}$Ba$^+$ and $^{137}$Ba$^+$ and compare their ratios with the reported measurements of the ratio between the nuclear quadrupole moment ($Q$) values of…
Measuring expectation values of observables is an essential ingredient in variational quantum algorithms. A practical obstacle is the necessity of a large number of measurements for statistical convergence to meet requirements of precision,…
We consider the rank-reduced coupled-cluster theory with single and double excitations (RR-CCSD) introduced recently [Parrish \emph{et al.}, J. Chem. Phys. {\bf 150}, 164118 (2019)]. The main feature of this method is the decomposed form of…
One method of representing a high-rank tensor as a (hyper-)product of lower-rank tensors is the tensor hypercontraction (THC) method of Hohenstein et al. This strategy has been found to be useful for reducing the polynomial scaling of…
We report the implementation of a general-order relativistic coupled-cluster method for performing high-precision calculations of atomic and molecular properties. As a first application, the static dipole polarizabilities of the ground and…