Related papers: Semistochastic Heat-bath Configuration Interaction…
We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…
Quantum-selected configuration interaction (QSCI) is a promising hybrid quantum-classical approach in which a quantum device generates configurations for subsequent classical diagonalization. Here, we analyze the performance of QSCI…
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the non-orthogonal variational optimization of CI coefficients…
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…
In this article we report a stochastic evaluation of the recently proposed LCC multireference perturbation theory [Sharma S., and Alavi A., J. Chem. Phys. 143, 102815, (2015)]. In this method both the zeroth order and first order…
Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
In this article, we propose an adapted sequential Monte Carlo approximate Bayesian computation (SMC-ABC) algorithm for network inference in coupled stochastic differential equations (SDEs) used for multivariate time series modeling. Our…
We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with…
We devise a non-Hermitian Rayleigh-Schroedinger perturbation theory for the single- and the multireference case to tackle both the many-body problem and the decay problem encountered, for example, in the study of electronic resonances in…
We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows…
Modern cloud servers routinely co-locate multiple latency-sensitive microservice instances to improve resource efficiency. However, the diversity of microservice behaviors, coupled with mutual performance interference under simultaneous…
Structural magnetic resonance imaging (sMRI) provides accurate estimates of the brain's structural organization and learning invariant brain representations from sMRI is an enduring issue in neuroscience. Previous deep representation…
Switched-actuator systems with setup times (SAcSSs) are systems in which the actuator configuration has to be switched during operation, and where the switching induces non-negligible actuator downtime. Optimally controlling SAcSSs requires…
The combination of non-orthogonal multiple access (NOMA) and mobile edge computing (MEC) can significantly improve the spectrum efficiency beyond the fifth-generation network. In this paper, we mainly focus on energy-efficient resource…
Estimating the eigenvalue or energy gap of a Hamiltonian H is vital for studying quantum many-body systems. Particularly, many of the problems in quantum chemistry, condensed matter physics, and nuclear physics investigate the energy gap…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
Microchannel heat sinks are an efficient cooling method for semiconductor packages. However, to properly cool increasingly complex and thermally dense circuits, microchannel designs should be improved and expanded on. In this paper,…
The symmetry-adapted-cluster configuration interaction (SAC-CI) method is used for ab initio calculation of electronic structure of HCl+ and HBr+ molecular ions. Potential energy curves (PEC) are obtained for a series of low-lying…