Related papers: Coarse grained Density Functional theory of order-…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
Non-Fermi liquids are an important topic in condensed matter physics, as their characteristics challenge the framework of traditional Fermi liquid theory and reveal the complex behavior of electrons in strongly interacting systems. Both the…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
We study a two dimensional, two-band double-exchange model for $e_g$ electrons coupled to Jahn-Teller distortions in the presence of quenched disorder using a recently developed Monte-Carlo technique. In the absence of disorder the…
The two-dimensional dissipative quantum XY model is applicable to the quantum-critical properties of diverse experimental systems, ranging from the superconductor to insulator transitions, ferromagnetic and antiferromagnetic transitions in…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
A spin version of dynamical mean-field theory is extended for magnetically ordered states in the Heisenberg model. The self-consistency equations are solved with high numerical accuracy by means of the continuous-time quantum Monte Carlo…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
A generalized Anderson single-impurity model with off-site Coulomb interactions is derived from the extended three-band Hubbard model, originally proposed to describe the physics of the copper-oxides. Using the abelian bosonization…
We propose a novel quantum Monte Carlo method in configuration space, which stochastically samples the contribution from a large secondary space to the effective Hamiltonian in the energy dependent partitioning of L\"owdin. The method…
We present a formulation for high-order generalized periodicity conditions in the context of a high-order electromechanical theory including flexoelectricity, strain gradient elasticity and gradient dielectricity, with the goal of studying…
The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…
Jamming is a common feature of out of equilibrium systems showing slow relaxation dynamics. Here we review our efforts in understanding jamming in granular materials using experiments and computer simulations. We first obtain an estimation…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
We present a lattice model to study the equilibrium phase diagram of ordered alloys with one magnetic component that exhibits a low temperature phase separation between paramagnetic and ferromagnetic phases. The model is constructed from…