Related papers: The Tian Pseudo-Atom Method
Methods to efficiently determine the relative stability of polymorphs of organic crystals are highly desired in crystal structure predictions (CSPs). Current methodologies include use of static lattice phonons, quasi-harmonic approximation…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
The multi-component quantum theory of atoms in molecules (MC-QTAIM) analysis is done on methane, ethylene, acetylene and benzene as selected basic hydrocarbons. This is the first report on applying the MC-QTAIM analysis on polyatomic…
We present a novel Relativistic Semi-Implicit Method (RelSIM) for particle-in-cell (PIC) simulations of astrophysical plasmas, implemented in a code framework ready for production runs. While explicit PIC methods have gained widespread…
Radon transform is a type of transform which is used in image processing to transfer the image into intercept-slope coordinate. Its diagonal properties made it appropriate for some applications which need processes in different degrees.…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
In this paper, we develop a concrete algorithm for phase retrieval, which we refer to as Gauss-Newton algorithm. In short, this algorithm starts with a good initial estimation, which is obtained by a modified spectral method, and then…
This paper presents a new algorithm, termed \emph{truncated amplitude flow} (TAF), to recover an unknown vector $\bm{x}$ from a system of quadratic equations of the form $y_i=|\langle\bm{a}_i,\bm{x}\rangle|^2$, where $\bm{a}_i$'s are given…
To preserve client privacy in the data mining process, a variety of techniques based on random perturbation of data records have been proposed recently. In this paper, we present a generalized matrix-theoretic model of random perturbation,…
Pulay's Residual Metric Minimization (RMM) method is one of the standard techniques for achieving self consistency in ab initio electronic structure calculations. We describe a reformulation of Pulay's RMM which guarantees reduction of the…
The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…
The path probability method (PPM), which is a natural extension of the cluster variation method (CVM) to a time domain, has been employed in a relaxation process of atomic configurations in alloy systems. Although the vacancy mechanism is…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
We propose conformable Adomian decomposition method (CADM) for fractional partial differential equations (FPDEs). This method is a new Adomian decomposition method (ADM) based on conformable derivative operator (CDO) to solve FPDEs. At the…
The phase estimation algorithm is so named because it allows the estimation of the eigenvalues associated with an operator. However it has been proposed that the algorithm can also be used to generate eigenstates. Here we extend this…
We propose a new problem of missing data reconstruction in the time-frequency plane. This problem called phase inpainting, consists in reconstructing a signal from time-frequency observations where all amplitudes and some phases are known…
We present an extension of Alchemical Transfer Method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional as well as scaffold-hopping alchemical transformations. The method, named…
Quantum finite automata (QFA) are basic computational devices that make binary decisions using quantum operations. They are known to be exponentially memory efficient compared to their classical counterparts. Here, we demonstrate an…