Related papers: Efficient calculation of electronic structure usin…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
Recently we proposed an information entropy based method for electronic structure calculations within the density-matrix functional theory(DMFT) (Phys. Rev. Lett. 128, 013001), dubbed as $i$-DMFT. Comments have been raised regarding the…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…
We propose a verified computation method for partial eigenvalues of a Hermitian generalized eigenproblem. The block Sakurai-Sugiura Hankel method, a contour integral-type eigensolver, can reduce a given eigenproblem into a generalized…
Quantum simulation of the electronic structure problem is one of the most researched applications of quantum computing. The majority of quantum algorithms for this problem encode the wavefunction using $N$ Gaussian orbitals, leading to…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\pi$-conjugated systems successfully. In spite of tremendous successes of…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The $\Delta$NO two-electron density matrix (2-RDM) and energy expression are derived from a multideterminantal wave function. The approximate $\Delta$NO 2-RDM is combined with an on-top density functional and a double-counting correction to…
First-principles calculations combining density-functional theory and continuum solvation models enable realistic theoretical modeling and design of electrochemical systems. When a reaction proceeds in such systems, the number of electrons…
High performance computing (HPC) is a powerful tool to accelerate the Kohn-Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we describe a massively extreme-scale parallel and portable…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
We present a real-space computational method called treecode-accelerated Green Iteration (TAGI) for all-electron Kohn-Sham Density Functional Theory. TAGI is based on a reformulation of the Kohn-Sham equations in which the eigenvalue…
We construct quantum circuits which exactly encode the spectra of correlated electron models up to errors from rotation synthesis. By invoking these circuits as oracles within the recently introduced "qubitization" framework, one can use…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…