Related papers: A Perturbative Super-CI Approach for orbital optim…
A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and Schaefer (Theor. Chim. Acta, 79, 1-42, 1991). By increasing…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
We study the mechanism of orbital/spin fluctuations due to multiorbital Coulomb interaction in iron-based superconductors, going beyond the random-phase-approximation. For this purpose, we develop a self-consistent vertex correction (SC-VC)…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
We introduce two new methods for deterministic convex optimization problems: QCC (Quadratic Cuts for Convex optimization) and QB (Quadratic Bundle method). We prove the complexity of these methods for composite optimization problems which…
Besides tensor contractions, one of the most pronounced computational bottlenecks in the non-orthogonally spin-adapted forms of the quantum chemistry methods CCSDT and CCSDTQ, and their approximate forms---including CCSD(T) and…
Hybrid spin-mechanical systems provide a platform for integrating quantum registers and transducers. Efficient creation and control of such systems require a comprehensive understanding of the individual spin and mechanical components as…
Measuring the magnetoresistance (MR) of ultraclean {\it GaAs} two-dimensional holes in a large $r_s$ range of 20-50, two striking behaviors in relation to the spin-orbit coupling (SOC) emerge in response to strong electron-electron…
Consider the stochastic composition optimization problem where the objective is a composition of two expected-value functions. We propose a new stochastic first-order method, namely the accelerated stochastic compositional proximal gradient…
We describe the treatment of Rashba spin-orbit coupling (SOC) in interacting many-fermion systems within the auxiliary-field quantum Monte Carlo framework, and present a set of illustrative results. These include numerically exact…
The spontaneous dimerization of the frustrated spin-$1\over2$ antiferromagnetic chains is studied by a microscopic approach based on a proper set of composite operators (i.e., pseudo-spin operators). Two approximation schemes are developed.…
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…
Interatomic hopping mediated by spin-orbit coupling (SOC) entangles spin, orbital and sublattice degrees of freedom of electrons, leading to the emergence of intriguing phenomena such as novel topological insulators and exotic…
In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak…
There is a growing need for new optimization methods to facilitate the reliable and cost-effective operation of power systems with intermittent renewable energy resources. In this paper, we formulate the robust AC optimal power flow…
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster…
The generalized relativistic effective core potential (GRECP) approach is employed in the framework of multireference single- and double-excitation configuration interaction (MRD-CI) method to calculate the spin-orbit (SO) splitting in the…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
We introduce a quadratically-constrained approximation (QCAC) of the AC optimal power flow (AC-OPF) problem. Unlike existing approximations like the DC-OPF, our model does not rely on typical assumptions such as high reactance-to-resistance…
While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs poorly for strongly correlated systems, partly due to the…