Related papers: Extended M{\o}ller-Plesset perturbation theory for…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Four point correlation functions for many electrons at finite temperature in periodic lattice are analyzed by the perturbation theory with respect to the coupling constant. The correlation functions are characterized as a limit of finite…
We present a low-scaling diagrammatic Monte Carlo approach to molecular correlation energies. Using combinatorial graph theory to encode many-body Hugenholtz diagrams, we sample the M{\o}ller-Plesset (MPn) perturbation series, obtaining…
Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…
The perturbation method is an approximation scheme with a solvable leading order. The standard way is to choose a non-interacting sector for the leading order. The adaptive perturbation method improves the solvable part by using all…
We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the potential energy surface where the electronic states are…
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…
We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
We present an extension of the canonical coupled mode theory of electromagnetic waves to the case of pulses and spatio-temporal perturbations in complex media. Unlike previous attempts to derive such a model, our approach involves no…
The dual boson approach [Ann. Phys. 327, 1320 (2012)] provides a means to construct a diagrammatic expansion around the extended dynamical mean-field theory (EDMFT). In this paper, we present the numerical implementation of the approach and…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
Electron magnetohydrodynamic (EMHD) turbulence in two dimensions is studied via high-resolution numerical simulations with a normal diffusivity. The resulting energy spectra asymptotically approach a $k^{-5/2}$ law with increasing $R_B$,…
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…
Electromagnetic waves interacting with three--dimensional periodic structures occur in many applications of great scientific and engineering interest. These three dimensional interactions are extremely complicated and subtle, so it is…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
We investigate nonlinear magnetoelastic wave dynamics and electrically tunable soliton excitations in hexagonal multiferroic media. By varying the magnetoelastic coupling strength and using a coupled magnetoelastic-ferroelectric continuum…
The coherence time of an electron spin decohered by the nuclear spin environment in a quantum dot can be substantially increased by subjecting the electron to suitable dynamical decoupling sequences. We analyze the performance of high-level…
A two-field Hamiltonian gyrofluid model for kinetic Alfv\'en waves retaining ion finite Larmor radius corrections, parallel magnetic field fluctuations and electron inertia, is used to study turbulent cascades from the MHD to the sub-ion…