Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses

PYATB: An efficient Python package for electronic structure calculations using ab initio tight-binding model

(2023) Gan Jin et al.   COMPUTER PHYSICS COMMUNICATIONS

Real-Time, Time-Dependent Density Functional Theory Study on Photoinduced Isomerizations of Azobenzene Under a Light Field

(2022) Fuxiang He et al.   Journal of Physical Chemistry Letters

DFT+$U$ within the framework of linear combination of numerical atomic orbitals

(2022) Xin Qu et al.   JOURNAL OF CHEMICAL PHYSICS

Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks

(2022) Muhammad N. Tahir et al.   Journal of Chemical Theory and Computation

First-principles calculations of the surface states of doped and alloyed topological materials via band unfolding method

(2022) Zujian Dai et al.   COMPUTATIONAL MATERIALS SCIENCE

Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks

(2022) Xin Qu et al.   Journal of Chemical Theory and Computation

Reproducibility of Hybrid Density Functional Calculations for Equation-of-State Properties and Band Gaps

(2022) Yuyang Ji et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vertex effects in describing the ionization energies of the first-row transition-metal monoxide molecules

(2022) Yanyong Wang et al.   JOURNAL OF CHEMICAL PHYSICS

All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks

(2021) Xinguo Ren et al.   Physical Review Materials

Bridged Azobenzene Enables Dynamic Control of Through-Space Charge Transfer for Photochemical Conversion

(2021) Huiting Zhou et al.   Journal of Physical Chemistry Letters

Terahertz detection based on nonlinear Hall effect without magnetic field

(2021) Yang Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Assessing the G0W0Γ0(1) Approach: Beyond G0W0 with Hedin’s Full Second-Order Self-Energy Contribution

(2021) Yanyong Wang et al.   Journal of Chemical Theory and Computation

Calculation of Berry curvature using nonorthogonal atomic orbitals

(2021) Jin Gan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate stress calculations based on numerical atomic orbital bases: Implementation and benchmarks

(2021) Daye Zheng et al.   COMPUTER PHYSICS COMMUNICATIONS

The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package

(2020) Honghui Shang et al.   COMPUTER PHYSICS COMMUNICATIONS

Siesta: Recent developments and applications

(2020) Alberto García et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals

(2020) Peize Lin et al.   Journal of Physical Chemistry Letters

Disordered hyperuniformity in two-dimensional amorphous silica

(2020) Yu Zheng et al.   Science Advances

Interpolative Separable Density Fitting Decomposition for Accelerating Hartree–Fock Exchange Calculations within Numerical Atomic Orbitals

(2020) Xinming Qin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the top rung of Jacob's ladder of density functional theory: Toward resolving the dilemma of SIE and NCE

(2020) Igor Ying Zhang et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

First‐principles dynamics of photoexcited molecules and materials towards a quantum description

(2020) Peiwei You et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals

(2020) Peize Lin et al.   Journal of Chemical Theory and Computation

Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework

(2019) Matthias Kick et al.   Journal of Chemical Theory and Computation

Photoexcitation Induced Quantum Dynamics of Charge Density Wave and Emergence of a Collective Mode in 1T-TaS2

(2019) Jin Zhang et al.   NANO LETTERS

First-principles calculation of optical responses based on nonorthogonal localized orbitals

(2019) Chong Wang et al.   NEW JOURNAL OF PHYSICS

Cooperative Effect in a Graphite Intercalation Compound: Enhanced Mobility of AlCl4 in the Graphite Cathode of Aluminum-Ion Batteries

(2019) Qianpeng Wang et al.   Physical Review Applied

A DFT study of energetic and structural properties of a full turn of A-form DNA under relaxed and stretching conditions

(2019) Yue Liu et al.   JOURNAL OF CHEMICAL PHYSICS

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

(2018) Victor Wen-zhe Yu et al.   COMPUTER PHYSICS COMMUNICATIONS

Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

(2018) C.D. Pemmaraju et al.   COMPUTER PHYSICS COMMUNICATIONS

Diffusion coefficients of Mg isotopes in MgSiO 3 and Mg 2 SiO 4 melts calculated by first-principles molecular dynamics simulations

(2018) Xiaohui Liu et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Electrically tuneable nonlinear anomalous Hall effect in two-dimensional transition-metal dichalcogenides WTe2 and MoTe2

(2018) Yang Zhang et al.   2D Materials

Observation of the nonlinear Hall effect under time-reversal-symmetric conditions

(2018) Qiong Ma et al.   NATURE

SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience

(2018) Masashi Noda et al.   COMPUTER PHYSICS COMMUNICATIONS

First-principles molecular dynamics study of deuterium diffusion in liquid tin

(2017) Xiaohui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability

(2017) Lukas N. Wirz et al.   Journal of Chemical Theory and Computation

Plasmon-Induced Ultrafast Hydrogen Production in Liquid Water

(2017) Lei Yan et al.   Journal of Physical Chemistry Letters

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Impact of the Electronic Band Structure in High-Harmonic Generation Spectra of Solids

(2017) Nicolas Tancogne-Dejean et al.   PHYSICAL REVIEW LETTERS

Large-scale ab initio simulations based on systematically improvable atomic basis

(2016) Pengfei Li et al.   COMPUTATIONAL MATERIALS SCIENCE

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

(2016) Joshua J. Goings et al.   JOURNAL OF CHEMICAL PHYSICS

The local projection in the density functional theory plus U approach: A critical assessment

(2016) Yue-Chao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Power conversion efficiency exceeding the Shockley–Queisser limit in a ferroelectric insulator

(2016) Jonathan E. Spanier et al.   Nature Photonics

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

(2016) Han Wang et al.   Nature Communications

Quantum anomalous Hall effect and related topological electronic states

(2015) Hongming Weng et al.   ADVANCES IN PHYSICS

iQIST: An open source continuous-time quantum Monte Carlo impurity solver toolkit

(2015) Li Huang et al.   COMPUTER PHYSICS COMMUNICATIONS

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

(2015) Sergey V. Levchenko et al.   COMPUTER PHYSICS COMMUNICATIONS

Parallel scalability of Hartree–Fock calculations

(2015) Edmond Chow et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

(2015) Xavier Andrade et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hidden physics in the dual-fermion approach: A special case of a nonlocal expansion scheme

(2015) Gang Li   PHYSICAL REVIEW B

Beyond theGWapproximation: A second-order screened exchange correction

(2015) Xinguo Ren et al.   PHYSICAL REVIEW B

Quantum Nonlinear Hall Effect Induced by Berry Curvature Dipole in Time-Reversal Invariant Materials

(2015) Inti Sodemann et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Interplay between plasmon and single-particle excitations in a metal nanocluster

(2015) Jie Ma et al.   Nature Communications

HONPAS: A linear scaling open-source solution for large system simulations

(2014) Xinming Qin et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

SIESTA-PEXSI: massively parallel method for efficient and accurateab initiomaterials simulation without matrix diagonalization

(2014) Lin Lin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Investigation of real materials with strong electronic correlations by the LDA+DMFT method

(2014) V. I. Anisimov et al.   Acta Crystallographica Section C-Structural Chemistry

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems

(2013) Roberto Car et al.   Communications in Mathematical Sciences

Attractive electron-electron interactions within robust local fitting approximations

(2013) Patrick Merlot et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

(2013) Lin Lin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Unfolding method for first-principles LCAO electronic structure calculations

(2013) Chi-Cheng Lee et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Symmetry-adapted Wannier functions in the maximal localization procedure

(2013) R. Sakuma   PHYSICAL REVIEW B

Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks

(2013) Xinguo Ren et al.   PHYSICAL REVIEW B

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

First-principle calculations of the Berry curvature of Bloch states for charge and spin transport of electrons

(2012) M Gradhand et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Experimental realization of a topological crystalline insulator in SnTe

(2012) Y. Tanaka et al.   Nature Physics

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

ExtractingEversusk⃗effective band structure from supercell calculations on alloys and impurities

(2012) Voicu Popescu et al.   PHYSICAL REVIEW B

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Topological crystalline insulators in the SnTe material class

(2012) Timothy H. Hsieh et al.   Nature Communications

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations

(2011) T. Auckenthaler et al.   PARALLEL COMPUTING

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

(2011) Nicholas D. M. Hine et al.   PHYSICAL REVIEW B

Topological insulators and superconductors

(2011) Xiao-Liang Qi et al.   REVIEWS OF MODERN PHYSICS

Tip-enhanced photovoltaic effects in bismuth ferrite

(2011) Marin Alexe et al.   Nature Communications

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Linear scaling electronic structure calculations with numerical atomic basis set

(2010) Honghui Shang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Systematically improvable optimized atomic basis sets forab initiocalculations

(2010) Mohan Chen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

(2010) Jun Ren et al.   MOLECULAR PHYSICS

Variational fitting methods for electronic structure calculations

(2010) Brett I. Dunlap et al.   MOLECULAR PHYSICS

Above-bandgap voltages from ferroelectric photovoltaic devices

(2010) S. Y. Yang et al.   Nature Nanotechnology

Dynamical mean-field theory within the full-potential methods: Electronic structure ofCeIrIn5,CeCoIn5, andCeRhIn5

(2010) Kristjan Haule et al.   PHYSICAL REVIEW B

Unfolding First-Principles Band Structures

(2010) Wei Ku et al.   PHYSICAL REVIEW LETTERS

Anomalous Hall effect

(2010) Naoto Nagaosa et al.   REVIEWS OF MODERN PHYSICS

Colloquium: Topological insulators

(2010) M. Z. Hasan et al.   REVIEWS OF MODERN PHYSICS

Berry phase effects on electronic properties

(2010) Di Xiao et al.   REVIEWS OF MODERN PHYSICS

Massive Dirac Fermion on the Surface of a Magnetically Doped Topological Insulator

(2010) Y. L. Chen et al.   SCIENCE

Pole-Based approximation of the Fermi-Dirac function

(2009) Lin Lin et al.   CHINESE ANNALS OF MATHEMATICS SERIES B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Long-range-corrected hybrids including random phase approximation correlation

(2009) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of Exact Exchange with Numerical Atomic Orbitals

(2009) Honghui Shang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Observation of a large-gap topological-insulator class with a single Dirac cone on the surface

(2009) Y. Xia et al.   Nature Physics

Hartree-Fock exchange computed using the atomic resolution of the identity approximation

(2008) Alex Sodt et al.   JOURNAL OF CHEMICAL PHYSICS

Variational and robust density fitting of four-center two-electron integrals in local metrics

(2008) Simen Reine et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals

(2008) B. Amadon et al.   PHYSICAL REVIEW B

Investigation of band inversion in (Pb,Sn)Te alloys usingab initiocalculations

(2008) Xing Gao et al.   PHYSICAL REVIEW B