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Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
We propose an efficient and almost optimal scheme for measuring molecular Hamiltonians in quantum chemistry on quantum computers, which requires $2N^2$ distinct measurements in the leading order with $N$ being the number of molecular…
The importance of Localized Molecular Orbitals in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding can hardly be overstated. However, generation of orthonormal localized occupied MOs is…
We start from a six-band model describing the transition-metal t2g orbitals of half-metallic double perovskite systems, such as Sr2FeMoO6, in which only one of the transition metal ions (Fe) contains important intratomic repulsion Ufe. By…
In this work, we formulate a path-integral optimization for two dimensional conformal field theories perturbed by relevant operators. We present several evidences how this optimization mechanism works, based on calculations in free field…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
We present a formulation and numerical algorithm to extend the scheme for grey radiation magneto-hydrodynamics (MHD) developed by Jiang (2021) to include the frequency dependence via the multi-group approach. The entire frequency space can…
The fragment molecular orbital (FMO) scheme is one of the popular fragmentation-based methods and has the potential advantage of making the circuit flat in quantum chemical calculations on quantum computers. In this study, we used a…
We propose a multi-precision extension of the Quadratic Regularization (R2) algorithm that enables it to take advantage of low-precision computations, and by extension to decrease energy consumption during the solve. The lower the precision…
The cluster-based Mean Field method (cMF) and it's second order perturbative correction[1], was introduced by Jim\'enez-Hoyos and Scuseria to reduce the cost of modeling strongly correlated systems by dividing an active space up into small…
We propose and test the first Reduced Radial Basis Function Method (R$^2$BFM) for solving parametric partial differential equations on irregular domains. The two major ingredients are a stable Radial Basis Function (RBF) solver that has an…
Reduced density matrix functional theory (RDMFT) calculations are usually implemented in a decoupled manner, where the orbital and occupation optimizations are repeated alternately. Typically, orbital updates are performed using the unitary…
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Purpose: A promising approach to enable FLASH conformal proton therapy is to passively degrade a single energy layer using a patient-specific range modulator. We propose an innovative method to directly optimize the geometrical…
Preserving the admissible set of the ideal magnetohydrodynamics (MHD) equations is important not only for producing physically meaningful numerical solutions, but more importantly for achieving robust computations. In this paper, we develop…
The computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic complexities. The runtime efficiency of GPU-implemented local…
In this paper, an easy-to-implement and computationally effective numerical method based on the new orthogonal hybrid functions is developed to solve system of fractional order differential equations numerically. The new orthogonal hybrid…
A numerical integration method for guiding-center orbits of charged particles in toroidal fusion devices with three-dimensional field geometry is described. Here, high order interpolation of electromagnetic fields in space is replaced by a…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…