Related papers: TC++: First-principles calculation code for solids…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
This paper proposes a higher-order multiscale computational method for nonlinear thermo-electric coupling problems of composite structures, which possess temperature-dependent material properties and nonlinear Joule heating. The innovative…
A method for evaluating finite trigonometric summations is applied to a system of N coupled oscillators under acceleration. Initial motion of the nth particle is shown to be of the order ${{T}^{2n+2}}$ for small time T and the end particle…
This paper proposes a fast Markov Matrix-based methodology for computing Top Trading Cycles (TTC) that delivers O(1) computational speed, that is speed independent of the number of agents and objects in the system. The proposed methodology…
Coarse Grid Projection (CGP) methodology is used to accelerate the computations of sets of decoupled nonlinear evolutionary and linear static equations. In CGP, the linear equations are solved on a coarsened mesh compared to the nonlinear…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Truncated Conformal Space Approach (TCSA) is a highly efficient method to compute spectra, operator matrix elements and time evolution in quantum field theories defined as relevant perturbations of 1+1-dimensional conformal field theories.…
In the present work, ternary Special Quasirandom Structures (SQSs) for a fcc solid solution phase are generated at different compositions, $x_A=x_B=x_C=\tfrac{1}{3}$ and $x_A=\tfrac{1}{2}$, $x_B=x_C=\tfrac{1}{4}$, whose correlation…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently…
We present an efficient implementation of coupled-cluster Green's function (CCGF) method for simulating photoemission spectra of periodic systems. We formulate the periodic CCGF approach with Brillouin zone sampling in Gaussian basis at the…
To increase the reliability of simulations by particle methods for incompressible viscous flow problems, convergence studies and improvements of accuracy are considered for a fully explicit particle method for incompressible Navier--Stokes…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…
Granular ball computing (GBC), as an efficient, robust, and scalable learning method, has become a popular research topic of granular computing. GBC includes two stages: granular ball generation (GBG) and multi-granularity learning based on…
Critical coagulation concentration (CCC) is a key parameter of particle dispersions, since it provides the threshold limit of electrolyte concentrations, above which the dispersions are destabilized due to rapid particle aggregation. A…
Tensor cores (TCs) are a type of Application-Specific Integrated Circuit (ASIC) and are a recent addition to Graphics Processing Unit (GPU) architectures. As such, TCs are purposefully designed to greatly improve the performance of Matrix…