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We propose a hybrid parameterization of a quasiparticle equation of state, where a critical point is implemented phenomenologically. In this approach, a quasiparticle model with finite chemical potential is used to describe the quark-gluon…
The exact expression for the phase-dependent linear conductance of a weakly damped superconducting quantum point contact is obtained. The calculation is performed by summing up the complete perturbative series in the coupling between the…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
This paper outlines an energy-minimization finite-element approach to the computational modeling of equilibrium configurations for nematic liquid crystals under free elastic effects. The method targets minimization of the system free energy…
Lattice systems and discrete networks with dissipative interactions are successfully employed as meso-scale models of heterogeneous solids. As the application scale generally is much larger than that of the discrete links, physically…
Nonlocal models provide accurate representations of physical phenomena ranging from fracture mechanics to complex subsurface flows, where traditional partial differential equations fail to capture effects caused by long-range forces at the…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
The critical value of the atom-field coupling strength for a finite number of atoms is deter- mined by means of both, semiclassical and exact solutions. In the semiclassical approach we use a variational procedure with coherent and…
In the framework of a basic semiclassical time-dependent nonlinear two-state problem, we study the weak coupling limit of the nonlinear Landau-Zener transition at coherent photo- and magneto-association of an atomic Bose-Einstein…
The methodology based on the association of the Variational Method with Supersymmetric Quantum Mechanics is used to evaluate the energy states of the confined hydrogen atom.
This paper outlines an energy-minimization finite-element approach to the modeling of equilibrium configurations for nematic liquid crystals in the presence of internal and external electric fields. The method targets minimization of system…
An energy-biased method to evaluate ensemble averages requiring test-particle insertion is presented. The method is based on biasing the sampling within the subdomains of the test-particle configurational space with energies smaller than a…
We consider the simplest one-constant model, put forward by J. Ericksen, for nematic liquid crystals with variable degree of orientation. The equilibrium state is described by a director field $\mathbf{n}$ and its degree of orientation $s$,…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
We present a robust discretization of the Ericksen model of liquid crystals with variable degree of orientation coupled with colloidal effects and electric fields. The total energy consists of the Ericksen energy, a weak anchoring (or…