Related papers: Benchmark of dynamic electron correlation models f…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
Multireference effects are associated with degeneracies and near-degeneracies of the ground state and are critical to a variety of systems. Most approximate functionals of density functional theory (DFT) fail to properly describe these…
We introduce a method to identify phase equations that include $N$-body interactions for general coupled oscillators valid far beyond the weak coupling approximation. This strategy is an extension of the theory from [Park and Wilson, SIADS…
We present a non-standard Hubbard model applicable to arbitrary single-particle potential profiles and inter-particle interactions. Our approach involves a novel treatment of Wannier functions, free from the ambiguities of conventional…
We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
We consider the Abelian Higgs model in 3+1 dimensions with vortex lines, into which charged fermions are introduced. This could be viewed as a model of a type-II superconductor with unpaired electrons (or holes), analogous to the…
Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…
We present an analytic model of thermal state-to-state rotationally inelastic collisions of polar molecules in electric fields. The model is based on the Fraunhofer scattering of matter waves and requires Legendre moments characterizing the…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
A variational nodal partition of the correlation energy is introduced, $E_{\mathrm{cor}}=E_{\mathrm{sym}}+E_{\mathrm{stat}}$, relative to a chosen mean-field correlation baseline and its associated single-determinant node. Static…
We study the one-dimensional S=1 XXZ spin model with single-ion anisotropy. It is known that at the transition points between the Haldane and large-D phases, the model exhibits a quantum criticality described by the Gaussian theory, i.e., a…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…
Attosecond chronoscopy typically utilises interfering two-photon transitions to access the phase information. Simulating these two-photon transitions is challenging due to the continuum-continuum transition term. The hydrogenic…
The account of electron correlation and its efficient separation into dynamic and nondynamic parts plays a key role in the development of computational methods. In this paper we suggest a physically-sound matrix formulation to split…
We address the problem of calculating the correlation functions of one-dimensional two-component gases with strong repulsive contact interactions. The model considered in this paper describes particles with fractional statistics and in…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…