Related papers: A flexible multi-reference perturbation theory by …
We derive and test a new heuristic theory for third-order structure functions that resolve the forcing scale in the scenario of simultaneous spectral energy transfer to both small and large scales, which can occur naturally in rotating…
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…
Introducing low-energy effective Hamiltonians is usual to grasp most correlations in quantum many-body problems. For instance, such effective Hamiltonians can be treated at the mean-field level to reproduce some physical properties of…
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…
We develop a functional derivative approach to calculate the chemical potentials of the second-order perturbation theory (MP2). In the functional derivative approach, the correlation part of the MP2 chemical potential, which is the…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
We propose a simple variational wave function that captures the correct ground state energy of the spin-1 Heisenberg chain model to within 0.04\%. The wave function is written in the matrix product state (MPS) form with the bond dimension…
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…
A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on an equal footing. Algebraic recursions in the style of the…
We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in…
In this paper, we study the matrix model proposed by Berenstein, Maldacena, and Nastase to describe M-theory on the maximally supersymmetric pp-wave. We show that the model may be derived directly as a discretized theory of supermembranes…
We present a formulation of Laplace-transformed atomic orbital-based second-order M{\o}ller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-restricted formalism. This low-order scaling technique can…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
The perturbation theory with respect to the potential energy of three particles is considered. The first-order correction to the continuum wave function of three free particles is derived. It is shown that the use of the collective…
We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…
We present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner perturbation theory from the single-particle…
We discuss the determination of the strong coupling $\alpha_\mathrm{\overline{MS}}^{}(m_\mathrm{Z})$ or equivalently the QCD $\Lambda$-parameter. Its determination requires the use of perturbation theory in $\alpha_s(\mu)$ in some scheme,…