Related papers: Molecular Cluster Perturbation Theory. I. Formalis…
General formulation for the effective field theory with differential operator technique and the decoupling approximation with larger finite clusters (namely EFT-$N$ formulation) has been derived, for S-1/2 bulk systems. The effect of the…
Block tensor decomposition (BTD) and canonical polyadic decomposition (CPD) are combined into a unified $O(N^3)$-scaling framework for second-order perturbation theory (PT2), demonstrated on MP2 and renormalized PT2 (rPT2). BTD constructs…
In this paper we propose a novel method to study critical systems numerically by a combined collective-mode algorithm and Renormalization Group on the lattice. This method is an improved version of MCRG in the sense that it has all the…
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled-cluster (CC) theory is the most successful method for…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
Electron density distribution plays an essential role in predicting molecular properties. It is also a simple observable from which machine-learning models for molecular electronic structure can be derived. In the present work, we present…
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…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
We revisit the extraction of $\alpha_s(M_\tau^2)$ from the QCDperturbative corrections to the hadronic $\tau$ branching ratio, using an improved fixed-order perturbation theory based on the explicit summation of all renormalization-group…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
Synchronization systems with effective inertia, such as power grid networks and coupled electromechanical oscillators, are commonly modeled by the second-order Kuramoto model. In the forward process, numerical simulations exhibit a…
We perform a two-loop calculation in Light Cone Perturbation Theory (LCPT) to evaluate the next-to-leading order nonsinglet splitting function. Our calculation demonstrates the methodology and feasibility of performing higher order…
Cluster synchronization is a fundamental phenomenon in systems of coupled oscillators. Here, we investigate clustering patterns that emerge in a unidirectional ring of four delay-coupled electrochemical oscillators. A voltage parameter in…
A new perturbation theory is proposed for studying finite-size effects near critical point of the $\phi^4$ model with a one-component order parameter. The new approach is based on the techniques of generating functional and functional…
The propagation of general electronic quantum states provides information of the interaction of molecular systems with external driving fields. These can also offer understandings regarding non-adiabatic quantum phenomena. Well established…
We present an implementation and analysis of a stochastic high performance algorithm to calculate the correlation energy of three dimensional periodic systems in second-order M{\o}ller-Plesset perturbation theory (MP2). In particular we…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
The standard perturbation theory (SPT) approach to gravitational clustering is based on a fluid approximation of the underlying Vlasov-Poisson dynamics, taking only the zeroth and first cumulant of the phase-space distribution function into…
We propose a new approach to detailed balance violation in electrical circuits by relying on the scattering matrix formalism commonly used in microwave electronics. This allows to include retardation effects which are paramount at high…