相关论文: Requirements for very high temperature Kohn-Sham d…
A recent experiment has observed the antiferromagnetic interaction between the ground state $^1S_0$ and the metastable state $^3P_0$ of $^{171}$Yb atoms, which are fermionic. This observation combined with the use of state-dependent optical…
A finite temperature many-particle theory of condensed matter systems is formulated using the functional Schroedinger picture. Using the interacting electron gas as a model system, we solve the equation of motion for the density matrix…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The recently developed hypercomplex Kohn-Sham (HCKS) theory shows great potential to overcome the static/strong correlation issue in density functional theory (DFT), which highlights the necessity of further exploration of the HCKS theory…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
This paper presents a computational model, based on the Finite Element Method (FEM), that simulates the thermal response of laser-irradiated tissue. This model addresses a gap in the current ecosystem of surgical robot simulators, which…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
A scheme for measuring complex temperature partition functions of Ising models is introduced. In the context of ordered qubit registers this scheme finds a natural translation in terms of global operations, and single particle measurements…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underestimate gaps, EDFT has been shown to provide more accurate…
We study the low temperature behaviour of path integrals for a simple one-dimensional model. Starting from the Feynman-Kac formula, we derive a new functional representation of the density matrix at finite temperature, in terms of the…
Exploring low-cost applications is paramount to creating value in early fault-tolerant quantum computers. Here we optimize both gate and qubit counts of recent algorithms for simulating the Fermi-Hubbard model. We further devise and compile…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
In this paper, we introduce a highly accurate and efficient numerical solver for the radial Kohn--Sham equation. The equation is discretized using a high-order finite element method, with its performance further improved by incorporating a…
The hierarchical equations of motion (HEOM), derived from the exact Feynman-Vernon path integral, is one of the most powerful numerical methods to simulate the dynamics of open quantum systems that are embedded in thermal environments.…
Although the melting temperature, $T_{m}$, of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of the resulting values have not yet been reported. FP-MD…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
To simulate thermalizing systems at long times, the most straightforward approach is to calculate the thermal properties at the corresponding energy. In a quantum many-body system of size $N$, for local observables and many initial states,…