Related papers: First-principles calculations for attosecond elect…
We examine the spatial distribution of electrons generated by a fixed energy point source in uniform, parallel electric and magnetic fields. This problem is simple enough to permit analytic quantum and semiclassical solution, and it harbors…
A precise understanding of mechanisms governing the dynamics of electrons in atoms and molecules subjected to intense laser fields has a key importance for the description of attosecond processes such as the high-harmonic generation and…
The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…
Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…
Attosecond streaking, as a measurement technique, was originally conceived as a means to characterize attosecond light pulses, which is a good approximation if the relevant transition matrix elements are approximately constant within the…
Ionization by relativistically intense short laser pulses is studied in the framework of strong-field quantum electrodynamics. Distinctive patterns are found in the energy probability distributions of photoelectrons. Except of the already…
We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…
The past decade has witnessed tremendous progress in the theoretical and computational tools that produce our understanding of nuclei. A number of microscopic calculations of nuclear electroweak structure and reactions have successfully…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
We report attosecond-scale probing of the laser-induced dynamics in molecules. We apply the method of high-harmonic spectroscopy, where laser-driven recolliding electrons on various trajec- tories record the motion of their parent ion.…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
First-principles methods for time-resolved angular resolved photoelectron spectroscopy play a pivotal role in providing interpretation and microscopic understanding of the complex experimental data and in exploring novel observables or…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
We study various dynamical aspects of systems possessing a first order phase transition in their phase diagram. We isolate three qualitatively distinct types of theories depending on the structure of instabilities and the nature of the low…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
We investigate the modification in the optical properties of laser-excited bulk cobalt and nickel using the time-dependent density functional theory at a finite electron temperature. As a result of the first-principles simulation, a complex…
Due to the processes that occur during the functioning of modern electromechanical systems, these systems can be considered complex nonlinear dynamic systems from the point of view of the theory of dynamic systems. The movement of such…