Related papers: All-Electron, Real-Space Perturbation Theory for H…
We discuss an efficient approach to excited electronic states within ab-initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and non-metallic…
General and explicit predictions from the integrated perturbation theory (iPT) for power spectra and correlation functions of biased tracers are derived and presented in the one-loop approximation. The iPT is a general framework of the…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
We present a \emph{new} formulation of perturbation theory for quantum systems, designated here as: `mean field perturbation theory'(MFPT), which is free from power-series-expansion in any physical parameter, including the coupling…
The electric dipole polarizabilities evaluated at imaginary frequencies for hydrogen, the alkali-metal atoms, the alkaline earth atoms, and the inert gases are tabulated along with the resulting values of the atomic static polarizabilities,…
The background field formalism based on effective actions is a compelling framework for developing an effective field theory for nuclear density functional theory. Among the challenges in carrying out this development is handling both the…
Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…
A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic…
The one-dimensional optical polaron is treated on the basis of the perturbation theory in the weak coupling limit. A special matrix diagrammatic technique is developed. It is shown how to evaluate all terms of the perturbation theory for…
This paper proposes to broaden the canonical formulation of quantum mechanics. Ordinarily, one imposes the condition $H^\dagger=H$ on the Hamiltonian, where $\dagger$ represents the mathematical operation of complex conjugation and matrix…
The states of hydrogen atom with principal quantum number n <= 3 and zero magnetic quantum number in constant homogeneous magnetic field H are considered. The perturbation theory series is summed with the help of Borel transformation and…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
In strictly axisymmetric configurations of tokamaks, field-line tracing reduces from a three-dimensional ODE system to a two-dimensional one, where Poincar\'e-Bendixson theorem applies and guarantees the nonexistence of chaos. The formulae…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…