相关论文: Coarse grained Density Functional theory of order-…

An $ab$ $initio$ investigation of the family of molecular compounds TM$_2$$X$ is conducted, where TM is either TMTSF or TMTTF and $X$ takes centrosymmetric monovalent anions. By deriving the extended Hubbard-type Hamiltonians from…

An effective relativistic kinetic theory has been constructed for an interacting system of quarks, anti-quarks and gluons within a quasi-particle description of hot QCD medium at finite temperature and baryon chemical potential, where the…

We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…

By means of ab initio calculations based on the density functional theory we investigated magnetic phase diagram of ordered FePd$_3$ alloy as a function of external pressure. Considering several magnetic configurations we concluded that the…

We explain a method, inspired by control theory model reduction and interpolation theory, that rigorously establishes the types of coarse graining that are appropriate for systems with quadratic, generalized Hamiltonians. For such systems,…

Controlling matter to simultaneously support multiple coupled properties is of fundamental and technological importance. For example, the simultaneous presence of magnetic and ferroelectric orders in multiferroic materials leads to enhanced…

We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…

We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…

Finite-temperature phase transitions in quasi-one-dimensional quarter-filled systems are investigated by the extended Hubbard model with electron-lattice coupling. Using a quantum Monte Carlo method combined with the inter-chain mean-field…

A Monte-Carlo approach to proton stopping in warm dense matter is implemented into an existing particle-in-cell code. The model is based on multiple binary-collisions among electron-electron, electron-ion and ion-ion, taking into account…

We use holography to study the spontaneous condensation of a neutral order parameter in a (2+1)-dimensional field theory at zero-temperature and finite density, dual to the electron star background of Hartnoll and Tavanfar. An appealing…

While the zero-temperature properties of harmonically trapped cold few-atom systems have been discussed fairly extensively over the past decade, much less is known about the finite-temperature properties. Working in the canonical ensemble,…

We study the kinetics of ordering in Cu3Au using a model Hamiltonian derived from the effective medium theory of chemical bonding. Monte Carlo simulations are used to investigate universal and non-universal features of the growth kinetics.…

We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…

We propose a unified diffusion-mobility relation which quantifies both quantum and classical levels of understanding on electron dynamics in ordered and disordered materials. This attempt overcomes the inability of classical Einstein…

Atomic physics has a profound impact on the physical properties of correlated electron materials. This article describes a prime example of this phenomenon. We provide a non-technical introduction to the physics of Hund metals, a broad…

The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to…

The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…

Ordering processes in fcc-alloys with composition A_3B (like Cu_3Au, Cu_3Pd, CoPt_3 etc.) are investigated by Monte Carlo simulation within a class of lattice models based on nearest-neighbor (NN) and second-neighbor (NNN) interactions.…

Monte Carlo simulations based on a first-principles-derived Hamiltonian are conducted to study the properties of PZT alloys compositionally modulated along the [100] pseudocubic direction near the morphotropic phase boundary (MPB). It is…