Related papers: Modeling warm dense matter formation within tight …
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Planets in M dwarf stars' habitable zones are likely to be tidally locked with orbital periods of order tens of days. This means that the effects of rotation on atmospheric dynamics will be relatively weak, which requires small horizontal…
Warm dense matter (WDM) is a regime where Fermi degenerate electrons play an important role in the macroscopic properties of a material. Recent experiments have brought us closer to understanding unmagnetized processes in WDM, but…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
We study the strong coupling limit of a quadratic-nonlinear Landau-Zener problem for coherent photo- and magneto-association of cold atoms taking into account the atom-atom, atom-molecule, and molecule-molecule elastic scattering. Using an…
This proceeding discusses nonequilibrium effects in matter exposed to XUV/X-ray irradiation. When ultrashort, intense XUV/X-ray pulses interact with materials, they trigger a complex sequence of processes, including electronic excitation,…
The paper deals with the properties of thermally excited solitons of the isotropic spin-$S$ ferromagnetic chain with nearest-neighbor logarithmic interactions. The exact statistical mechanics of the interacting soliton gas is developed for…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
We propose an experimental protocol for using cold atoms to create and probe quantum dimer models, thereby exploring the Pauling-Anderson vision of a macroscopic collection of resonating bonds. This process can allow the study of exotic…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
The robust diagnosis of conditions generated in warm dense matter (WDM) experiments remains a persistent challenge. Here we describe the measurement of shock-compressed aluminium at 50 GPa with angle-resolved femtosecond x-ray Thomson…
We revisit Lyman-alpha bounds on the dark matter mass in Lambda Warm Dark Matter (Lambda-WDM) models, and derive new bounds in the case of mixed Cold plus Warm models (Lambda-CWDM), using a set up which is a good approximation for several…
For an electron gas with delta-function attraction we investigate the crossover from weak- to strong-coupling supercoductivity in two and three dimensions. We derive analytic expressions for the stiffness of phase fluctuations and set up…
The electronic structure of the molecular compound (TTM-TTP)I_3, which exhibits a peculiar intra-molecular charge ordering, has been studied using multi-configuration ab initio calculations. First we derive an effective Hubbard-type model…
In a previous paper \cite{Khlopov:2007ic}, we showed how the minimal walking technicolor model (WTC) can provide a composite dark matter candidate, by forming bound states between a -2 electrically charged techniparticle and a $^4He^{++}$.…
We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
The Order (N) Tight Binding Molecular Dynamics (TBMD) algorithms applied to simulate the tensile elongations of short (2-2.5 nm) armchair and zigzag Single Walled Carbon Nanotubes (SWCNTs) without bond breakings or defect formation.…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…