Related papers: Orbital-free density functional theory with first-…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the…

Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…

State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on account of the risk of `variational collapse' down to the…

We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…

We introduce a quantum algorithm to efficiently prepare states with a small energy variance at the target energy. We achieve it by filtering a product state at the given energy with a Lorentzian filter of width $\delta$. Given a local…

Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes.…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

We present a quantum algorithm for implementing $\phi^4$ lattice scalar field theory on qubit computers. The field is represented in the discretized field amplitude basis. The number of qubits and elementary gates required by the…

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…

We provide a new formulation of Time-Dependent Density Functional Theory (TDDFT) based on the geometric structure of the set of states constrained to have a fixed density. Orbital-free TDDFT is formulated using a hydrodynamics equation…

In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…

Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian…

There is increasing interest in quantum algorithms that are based on the imaginary-time evolution (ITE), a successful classical numerical approach to obtain ground states. However, most of the proposals so far require heavy post-processing…

We present calculations of the ground and excited state energies of spin defects in solids carried out on a quantum computer, using a hybrid classical/quantum protocol. We focus on the negatively charged nitrogen vacancy center in diamond…

We present an architecture-algorithm co-design study of the Optimistic Quantum Fourier Transform (OQFT) under a surface-code fault-tolerant execution model for reconfigurable neutral-atom hardware. Analyzing the OQFT structure, particularly…

The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different…

Quantum Field Theory (QFT) makes predictions by combining assumptions about (1) quantum dynamics, typically a Schrodinger or Liouville equation; (2) quantum measurement, usually via a collapse formalism. Here I define a "classical density…

Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…

Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…