Related papers: Accessing thermodynamics from dynamical cluster-em…
It is shown how to adapt the non-perturbative coupled cluster method of many-body theory so that it may be successfully applied to Hamiltonian lattice $SU(N)$ gauge theories. The procedure involves first writing the wavefunctions for the…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
We propose a new effective cluster algorithm of tuning the critical point automatically, which is an extended version of Swendsen-Wang algorithm. We change the probability of connecting spins of the same type, $p = 1 - e^{- J/ k_BT}$, in…
We develop a procedure to analytically calculate higher-order contributions to the high-temperature real-time static potential in QCD. It is based on the introduction of a semi-hard external scale, which lies between the hard scale (the…
In quantum embedding theories, a quantum many-body system is divided into localized clusters of sites which are treated with an accurate `high-level' theory and glued together self-consistently by a less accurate `low-level' theory at the…
Quantum computation promises applications that are thought to be impossible with classical computation. To realize practical quantum computation, the following three properties will be necessary: universality, scalability, and…
The method of calculating the free energy and thermodynamic characteristics of the classical n-vector three-dimensional (3D) magnetic model at the microscopic level without any adjustable parameters is proposed. Mathematical description is…
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…
We demonstrate the applicability of a recently proposed multiscale thermalization algorithm to two-color quantum chromodynamics (QCD) with two mass-degenerate fermion flavors. The algorithm involves refining an ensemble of gauge…
The mean spherical approximation (MSA) can be solved semi-analytically for the Gaussian core model (GCM) and yields - rather surprisingly - exactly the same expressions for the energy and the virial equations. Taking advantage of this…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
Wang and Landau proposed recently, a simple and flexible non-Boltzmann Monte Carlo method for estimating the density of states, from which the macroscopic properties of a closed system can be calculated. They demonstrated their algorithm by…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We introduce a linked-cluster based computational approach that allows one to study quantum quenches in lattice systems in the thermodynamic limit. This approach is used to study quenches in one-dimensional lattices. We provide evidence…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
We discuss a recent approach for overcoming the poor convergence of the perturbative expansion for the thermodynamic potential of QCD. This approach is based on self-consistent approximations which allow for a gauge-invariant and manifestly…
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and…
The thermodynamic and structural properties of (NH$_4$Cl)$_n$ clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…