Related papers: Embedded-Cluster Calculations in a Numeric Atomic …
This paper presents a quantum algorithm for efficiently computing partial sums and specific weighted partial sums of quantum state amplitudes. Computation of partial sums has important applications, including numerical integration,…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
We construct a density functional theory for two-dimension electron (hole) gases subjected to both strong magnetic fields and external potentials. In particular, we are focused on regimes near even-denominator filling factors, in which the…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge distribution in the presence of an external electrostatic…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
In this article we are going to study the FEM solution to the Density Functional description of Helium. Solving self-consistently including electron-electron repulsion and exchange-correlation effects. This project will be split in four…
The particle-hole map (PHM) is a tool to visualize electronic excitations, based on representations in a canonical orbital transition space. Introduced as an alternative to the transition density matrix, the PHM has a simple probabilistic…
We present an interface of the wavefunction-based quantum-chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantummechanical (QM) part is achieved by analytic evaluation of one-electron…
We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulomb energy density for a system of $N$ interacting electrons…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…