Related papers: Coarse grained Density Functional theory of order-…
We investigate the locality of electronic interactions in aluminum as a function of smearing/electronic temperature in the context of $\mathcal{O}(N)$ Density Functional Theory calculations. Specifically, we determine the convergence in…
We derive exact, universal, closed-form quantum Monte Carlo estimators for finite-temperature energy susceptibility and fidelity susceptibility, applicable to essentially arbitrary Hamiltonians. Combined with recent advancements in Monte…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
We study the interplay of superfluidity, glassy and magnetic orders of hardcore bosons with random frustrating interactions. In the classical limit, this model reduces to a $\pm J$ Edwards-Anderson Ising model with concentration $p$ of the…
Bosonic atoms confined in optical lattices can exist in two different phases, Mott-insulator and superfluid, depending on the strength of the system parameters, such as the on-site interaction between particles and the hopping parameter.…
We present a unified, global perspective on the magnetic properties of strongly disordered electronic systems, with special emphasis on the case where the ground state is metallic. We review the arguments for the instability of the…
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been thoroughly investigated previously, the fundamental understanding of critical…
We review the formalism of the effective average action in quantum field theory which corresponds to a coarse grained free energy in statistical mechanics. The associated exact renormalization group equation and possible nonperturbative…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
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…
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We have used the Monte Carlo (MC) simulation method with Metropolis algorithm to study the finite temperature phase transition properties of a binary alloy spherical nanoparticle with radius $r$ of the type $A_{p}B_{1-p}$. The system…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
We study a continuous quasi-two-dimensional order-disorder phase transition that occurs in a simple model of a material that is inhomogeneously strained due to the presence of dislocation lines. Performing Monte Carlo simulations of…
The recent observations of ferromagnetic order in several two-dimensional (2D) materials have generated an enormous interest in the physical mechanisms underlying 2D magnetism. In the present prospective article we show that Density…
We show that in mixed-valence 3d transition metal oxides undergoing a structural transition, the low temperature phase results from an effective ordering of the charge. This arrangement and the quantitative evaluation of the atomic charges…
Using a newly developed quantum Monte Carlo technique, we provide strong evidence for the stability of a saturated ferromagnetic phase in the high-density regime of the two-dimensional infinite-U Hubbard model. By decreasing the electron…
We develop a microscopic theory to analyze the phase behaviour and compute correlation functions of dense assemblies of soft repulsive particles both at finite temperature, as in colloidal materials, and at vanishing temperature, a…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…