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Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
Although self-consistent multi-configuration methods have been used for decades to address the description of atomic and molecular many-body systems, only a few trials have been made in the context of nuclear structure. This work aims at…
This paper establishes the first theoretical framework for analyzing the rounding-error effects on multigrid methods using mixed-precision iterative-refinement solvers. While motivated by the sparse symmetric positive definite (SPD) matrix…
We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…
The Legendre flow equation, a version of exact Wilsonian renormalization group (WRG) equation, is employed to consider the power counting issues in Nuclear Effective Field Theory. A WRG approach is an ideal framework because it is…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
We discuss a test of a recently proposed approach to determine average pairing matrix elements within a given interval of single-particle states (sp) around the Fermi level $\lambda$ as obtained in the so-called uniform gap method (UGM). It…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
The rigorous stability analysis of high-order implicit-explicit multistep (IEMS) methods for nonlinear parabolic equations by using discrete energy arguments is a long standing open issue due to their non-A-stable property. A novel…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
A collisional model of a confined quasi-two-dimensional granular mixture is considered to analyze homogeneous steady states. The model includes an effective mechanism to transfer the kinetic energy injected by vibration in the vertical…
We propose a kernel method to identify finite mixtures of nonparametric product distributions. It is based on a Hilbert space embedding of the joint distribution. The rank of the constructed tensor is equal to the number of mixture…
The next to leading order chiral corrections to the $SU(2)\times SU(2)$ Gell-Mann-Oakes-Renner (GMOR) relation are obtained using the pseudoscalar correlator to five-loop order in perturbative QCD, together with new finite energy sum rules…
The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is…
In the previous paper I \cite{bhagwat20} we have shown that self-consistent Extended Thomas-Fermi (ETF) potentials and densities associated with a given finite-range interaction can be parametrized by generalized Fermi distributions. As a…