Related papers: Numerical Analysis of the Complete Active-Space Ex…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
We theoretically show that the initial coherence plays a crucial role in enhancing the speed of excitation energy transfer (EET) in Fenna-Matthews-Olson (FMO) complex. We choose a simplistic eight-level model considering all the…
Studies of cold atom collisions and few-body interactions often require the energy dependence of the scattering phase shift, which is usually expressed in terms of an effective-range expansion. We use accurate coupled-channel calculations…
A new state of matter, an excitonic insulator (EI) state, was predicted to emerge from Bose-Einstein condensation of electron-hole pairs. Some candidate materials were suggested but it has been elusive to confirm its existence. Recent works…
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. The…
Accepting that there is a mass gap above the electroweak scale, the Electroweak Effective Theory (EWET) is an appropriate tool to describe this situation. Since the EWET couplings contain information on the unknown high-energy dynamics, we…
Since in coupled-cluster (CC) theory ground-state and excitation energies are eigenvalues of a non-Hermitian matrix, these energies can in principle take on complex values. In this paper we discuss the appearance of complex energy values in…
We study the energy distribution in the extended resonant level model at equilibrium. Previous investigations [Phys. Rev. B {\bf 89}, 161306 (2014), Phys. Rev. B {\bf 93}, 115318 (2016)] have found, for a resonant electronic level…
We derive analytical expressions for the correlation functions of the electronic conductance fluctuations of an open quantum dot under several conditions. Both the variation of energy and that of an external parameter such as an applied…
We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii)…
In this paper we analyze how radiation effects influence the correlation functions, the excess energy, and in turn the electron correlation energy of the quantized electron gas at temperature $T=0$. To that aim we resort to a statistical…
We propose an efficient deterministic method to calculate the full configuration interaction (FCI) ground state energy. This method leverages the sparseness of the Lanczos basis vectors that span the Krylov subspace associated with the…
An extended bosonic coherent basis has been shown by Chen to provide numerically exact solutions of the finite-size Dicke model. The advantages in employing this basis, as compared with the photon number (Fock) basis, are exhibited to be…
We derive the ground-state energy for a small number of ultracold atoms in an isotropic harmonic trap using effective quantum field theory (EFT). Atoms are assumed to interact through pairwise energy-independent and energy-dependent…
Energy-energy correlators (EECs) provide a sensitive probe of both perturbative and nonperturbative dynamics in relativistic heavy-ion collisions. Jet-medium interactions enhance particle multiplicity within the jet cone, which must be…