Related papers: SDSPT2s: SDSPT2 with Selection
Density gradient theory (DGT) allows fast and accurate determination of surface tension and density profile through a phase interface. Several algorithms have been developed to apply this theory in practical calculations. While the…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
The variational reduced density matrix theory has been recently applied with great success to models within the truncated doubly-occupied configuration interaction space, which corresponds to the seniority zero subspace. Conservation of the…
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…
Sliding mode control (SMC) is a robust and computationally efficient model-based controller design technique for highly nonlinear systems, in the presence of model and external uncertainties. However, the implementation of the conventional…
While training a machine learning model using multiple workers, each of which collects data from their own data sources, it would be most useful when the data collected from different workers can be {\em unique} and {\em different}.…
This paper presents a new predictive second order sliding controller (PSSC) formulation for setpoint tracking of constrained linear systems. The PSSC scheme is developed by combining the concepts of model predictive control (MPC) and second…
In this paper, the second in a series of two, we complete the derivation of the lowest-order wave function of a dimensional perturbation theory (DPT) treatment for the N-body quantum-confined system. Taking advantage of the symmetry of the…
There are a large variety of hybrid stochastic systems that couple a continuous process with some form of stochastic switching mechanism. In many cases the system switches between different discrete internal states according to a…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
We describe a simple nearest-neighbor Ising model that is capable of supporting a gas, liquid, crystal, in characteristic relationship to each other. As the parameters of the model are varied one obtains characteristic patterns of phase…
We study the effect of interactions on 2D fermionic symmetry-protected topological (SPT) phases using the recently proposed braiding statistics approach. We focus on a simple class of examples: superconductors with a Z2 Ising symmetry.…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
A stochastic resolution of identity approach (sRI) is applied to the second-order coupled cluster singles and doubles (CC2) model to calculate the ground-state energy. Utilizing a set of stochastic orbitals to optimize the expensive tensor…
Sliding mode control (SMC) is a robust and computationally efficient solution for tracking control problems of highly nonlinear systems with a great deal of uncertainty. High frequency oscillations due to chattering phenomena and…
Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations that replicate the configuration interaction (CI) vector…
Second-order M{\o}ller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions,…
This paper is concerned with the problems of interaction screening and nonlinear classification in a high-dimensional setting. We propose a two-step procedure, IIS-SQDA, where in the first step an innovated interaction screening (IIS)…