Related papers: HP -- A code for the calculation of Hubbard parame…
Perturbation theory (PT) has been used to interpret the observed nonlinear large-scale structure statistics at the quasi-linear regime. To facilitate the PT-based analysis, we have presented the GridSPT algorithm, a grid-based method to…
The Hubble parameter, $H(z)$, plays a crucial role in understanding the expansion history of the universe and constraining the Hubble constant, $\mathrm{H}_0$. The Cosmic Chronometers (CC) method provides an independent approach to…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
Density matrix perturbation theory based on recursive Fermi-operator expansions provides a computationally efficient framework for time-independent response calculations in quantum chemistry and materials science. From a perturbation in the…
This paper introduces an efficient algorithm based on the Parity-Consistent Decomposition (PCD) method to determine the WD of pre-transformed polar codes. First, to address the bit dependencies introduced by the pre-transformation matrix,…
Simulation techniques are providing with each passing day a deeper insight into the structure and properties of materials. Two main obstacles appear for the cooperation of simulation and experiment: on the one hand, the frequent lack of a…
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…
Determining ground state energies of quantum systems by hybrid classical/quantum methods has emerged as a promising candidate application for near-term quantum computational resources. Short of large-scale fault-tolerant quantum computers,…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
We present a parameter-free variant of the halo model that significantly improves the precision of matter clustering predictions, particularly in the challenging 1-halo to 2-halo transition regime, where standard halo models often fail.…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
A variety of low-density parity-check (LDPC) ensembles have now been observed to approach capacity with message-passing decoding. However, all of them use soft (i.e., non-binary) messages and a posteriori probability (APP) decoding of their…
We give the details of the calculation of the spectral functions of the 1D Hubbard model using the spin-charge factorized wave-function for several versions of the U -> +\infty limit. The spectral functions are expressed as a convolution of…
We study and predict the interfacial tension, solubility parameters and Flory-Huggins parameters of binary mixtures as functions of pressure and temperature, using multiscale numerical simulation. A mesoscopic approach is proposed for…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…
We propose to calculate spectral functions of quantum impurity models using the Time Evolving Block Decimation (TEBD) for Matrix Product States. The resolution of the spectral function is improved by a so-called linear prediction approach.…