Related papers: HP -- A code for the calculation of Hubbard parame…

We study partial fraction decompositions (PFDs) in several variables using tools from commutative algebra. We give criteria for when a rational function with poles on a hyperplane arrangement has a desirable PFD. Our criteria are obtained…

Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing…

First principles approaches have revolutionized our ability in using computers to predict, explore and design materials. A major advantage commonly associated with these approaches is that they are fully parameter free. However, numerically…

Linear layered probabilistic shaping (LLPS) is proposed, an architecture for linear codes to efficiently encode to shaped code words. In the previously proposed probabilistic amplitude shaping (PAS) architecture, a distribution matcher (DM)…

The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…

We propose a method to construct localized single particle wave functions using imaginary time projection and thereby determine lattice Hamiltonian parameters. We apply the method to a specific disordered potential generated by an optical…

Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…

Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…

We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the…

We propose a practical method to solve the random-phase approximation (RPA) in the self-consistent Hartree-Fock (HF) and density-functional theory. The method is based on numerical evaluation of the residual interactions utilizing finite…

The Hilbert-space Gaussian Process (HGP) approach offers a hyperparameter-independent basis function approximation for speeding up Gaussian Process (GP) inference by projecting the GP onto M basis functions. These properties result in a…

Efficient and accurate computational methods for dealing with interacting electron problems on a lattice are of broad interest to the condensed matter community. For interacting Hubbard models, we introduce a cluster slave-particle approach…

The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…

We introduce the particle-hole map (PHM), a visualization tool to analyze electronic excitations in molecules in the time or frequency domain, to be used in conjunction with time-dependent density-functional theory (TDDFT) or other ab…

Recent studies show the existing clinical tests to detect Cardio/cerebrovascular diseases (CVD) are ineffectual as they do not consider different stages of platelet activation or the molecular dynamics involved in platelet interactions.…

Combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key…

Computational modeling of high entropy alloys (HEA) is challenging given the scalability issues of Density functional theory (DFT) and the non-availability of Interatomic potentials (IP) for molecular dynamics simulations (MD). This work…

We prove that the theorems of TDDFT can be applied to a class of qubit Hamiltonians that are universal for quantum computation. The theorems of TDDFT applied to universal Hamiltonians imply that single-qubit expectation values can be used…

We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…

Hilbert-Schmidt (HS) decompositions are employed for analyzing systems of n-qubits, and a qubit with a qudit. Negative eigenvalues, obtained by partial-transpose (PT) plus local unitary transformations (PTU) for one qubit from the whole…