相关论文: TC++: First-principles calculation code for solids…
A method to calculate particle fluxes applicable in most of the spectroscopy techniques is described. Flux intensities of backscattered or absorbed electrons and emitted photons are calculated using a method of convergence to solve the…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
A general method for computing derivatives of solution fields and other simulation outputs, with respect to arbitrary input quantities, is proposed. The method of automatic differentiation is used to carry out differentiation and propagate…
Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group theory. While mature libraries exist for space-group detection…
Conventional turbo codes (CTCs) usually employ a block-oriented interleaving so that each block is separately encoded and decoded. As interleaving and de-interleaving are performed within a block, the message-passing process associated with…
We propose a new experimental technique for cyclic voltammetry, based on the first-order reversal curve (FORC) method for analysis of systems undergoing hysteresis. The advantages of this electrochemical FORC (EC-FORC) technique are…
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which…
Real-world physical systems, like composite materials and porous media, exhibit complex heterogeneities and multiscale nature, posing significant computational challenges. Computational homogenization is useful for predicting macroscopic…
The usual method for determining the sensitivity curve of a TXRF spectrometer relies on calibration using a set of vendor-certified concentration values of reference calibration standards. These samples, which are certified by the provider,…
Truly concurrent process algebras are generalizations to the traditional process algebras for true concurrency, CTC to CCS, APTC to ACP, $\pi_{tc}$ to $\pi$ calculus, APPTC to probabilistic process algebra. Now, it is the time to utilize…
The first well founded perturbation theory for classical solid systems is presented. Theoretical approaches to thermodynamic and structural properties of the hard-sphere solid provide us with the reference system. The traditional…
The tailored coupled cluster (TCC) approach is a promising ansatz that preserves the simplicity of single-reference coupled cluster theory, while incorporating a multi-reference wave function through amplitudes obtained from a preceding…
The aim of the Transformation Tool Contest (TTC) series is to compare the expressiveness, the usability and the performance of graph and model transformation tools along a number of selected case studies. Participants want to learn about…
THERMUS is a package of C++ classes and functions allowing statistical-thermal model analyses of particle production in relativistic heavy-ion collisions to be performed within the ROOT framework of analysis. Calculations are possible…
In this paper, we present a parallel computing method for the coupled-cluster singles and doubles (CCSD) in periodic systems. The CCSD in periodic systems solves simultaneous equations for single-excitation and double-excitation amplitudes.…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
A novel method for extracting threshold voltage and substrate effect parameters of MOSFETs with constant current bias at all levels of inversion is presented. This generalized constant-current (GCC) method exploits the charge-based model of…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…