Related papers: In search of the electron-phonon contribution to t…
We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and…
The rate of energy transfer between electrons and phonons is investigated by a first principles framework for electron temperatures up to $T_e=50000$ K while considering the lattice at ground state. Two typical but differently complex…
By using results of highly accurate computations of the total energies of a large number of few-electron atoms we construct a few interpolation formulas which can be used to approximate the total energies of bound atomic states. In our…
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the Born-Oppenheimer forces, and the electron-ion contribution…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
We illustrate a step towards the construction of a power counting in energy-density-functional (EDF) theories, by analyzing the equations of state (EOSs) of both symmetric and neutron matter. Within the adopted strategy, next-to-leading…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
Phonon-related decoherence effects in a quantum double-well two-level subsystem coupled to a solid are studied theoretically by the example of deformation phonons. Expressions for the reduced density matrix at T=0 are derived beyond the…
The equations of state of spin-polarized nuclear matter and pure neutron matter are studied in the framework of the Brueckner-Hartree-Fock theory including a three-body force. The energy per nucleon $E_A(\delta)$ calculated in the full…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
Electromagnetism is the energy originating from an electric charge. Our purpose is to enlarge Maxwell. Include the charge transfer phenomenology. A four bosons electromagnetism is derived. An EM completeness is achieved. The charge's set…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
Five physics mechanisms of interaction leading to the binding of the ${\rm H}_3^+$ molecular ion are identified. They are realized in a form of variational trial functions and their respective total energies are calculated. Each of them…
A first principles analysis of order-disorder transition in alloys shows that ordering energy is a function of temperature due to thermal vibrations. The inter-nuclear potential energy term converges if zero point vibrations are…
In the past five years enormous progress has been made in the ab initio calculations of the optical response of electrons in semiconductors. The calculations include the Coulomb interaction between the excited electron and the hole left…
Electron relaxation in quantum dots is studied theoretically in polar semiconductor materials, with an emphasis put on the phonon-bottleneck problem and electron-LO-phonon coupling. The theory is based on multiphonon states of the…