Related papers: Multi-reference extension to virtual crystal appro…
A number of authors have recently pointed out inconsistencies of results obtained with the Huang-Yang multipolar pseudo-potential for low-energy scattering [K. Huang and K. C. Yang, Phys. Rev. A, v 105, 767 (1957); later revised in K.…
A limitation common to all extensions of random-phase approximation including only particle-hole configurations is that they violate to some extent the energy weighted sum rules. Considering one such extension, the improved RPA (IRPA),…
The optimized random phase approximation (ORPA) for classical liquids is re-examined in the framework of the generating functional approach to the integral equations. We show that the two main variants of the approximation correspond to the…
The pseudopotential method is one of the most popular extensions of the lattice Boltzmann method (LBM) for phase change and multiphase flow simulation. One attractive feature of the original proposed method consists on its simplicity of…
An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify the usual Berry-phase expression, and also give rise to a…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
Variational Inference makes a trade-off between the capacity of the variational family and the tractability of finding an approximate posterior distribution. Instead, Boosting Variational Inference allows practitioners to obtain…
Parallel supercomputer-based Monte Carlo and stochastic simulations require pseudorandom number generators that can produce distinct pseudorandom streams across many independent processes. We propose a scalable class of parallel and…
We propose a new variant of the semiclassical quantisation with two independent parameters. The first one is proportional to the Planck constant as usually and the second one is connected with a deviation of the given potential from a very…
Recently the nonlocal coherent-potential approximation (NLCPA) has been introduced by Jarrell and Krishnamurthy for describing the electronic structure of substitutionally disordered systems. The NLCPA provides systematic corrections to the…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
We present a semiclassical analysis of the quantum propagator of a particle confined on one side by a steeply, monotonically rising potential. The models studied in detail have potentials proportional to $x^{\alpha}$ for $x>0$; the limit…
The DCA$^+$ algortihm was recently introduced to extend the dynamic cluster approximation (DCA) with a continuous lattice self-energy in order to achieve better convergence with cluster size. Here we extend the DCA$^+$ algorithm to the…
A certain modification of the semiclassical quantization condition based on the summarization of the known power expansion in the squared Planck constant is proposed. Corresponding deviation from exact spectra arises only together with the…
We prove classical simulation hardness, under the generalized $\mathsf{P}\neq\mathsf{NP}$ conjecture, for quantum circuit families with applications in near-term chemical ground state estimation. The proof exploits a connection to particle…
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…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
Decoherence and gate errors severely limit the capabilities of state-of-the-art quantum computers. This work introduces a strategy for reference-state error mitigation (REM) of quantum chemistry that can be straightforwardly implemented on…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…