Related references
Note: Only part of the references are listed.Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method
Mayu Inamori et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite
Hiroki Uratani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method
Nana Komoto et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations
Yoshifumi Nishimura et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?
Kyosuke Doi et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Formulation and Implementation of the Spin-Restricted Ensemble Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach
In Seong Lee et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
Van Quan Vuong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries
Qifeng Zheng et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems
Takeshi Yoshikawa et al.
CHEMICAL PHYSICS LETTERS (2019)
Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model
Yoshio Nishimoto
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding
Takeshi Yoshikawa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
Van Quan Vuong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Rigorous pK(a) Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations
Aditya Wibawa Sakti et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Parallel Implementation of Efficient Charge-Charge Interaction Evaluation Scheme in Periodic Divide-and-Conquer Density-Functional Tight-Binding Calculations
Yoshifumi Nishimura et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding
Yoshio Nishimoto et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries
Masaki Okoshi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Fractional-occupation-number based divide-and-conquer coupled-cluster theory
Takeshi Yoshikawa et al.
CHEMICAL PHYSICS LETTERS (2018)
Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study
Hiromi Nakai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih , Ice Ic, Ice III, and Melted Ice VI Phases
Aditya Wibawa Sakti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes
Jeng-Da Chai
JOURNAL OF CHEMICAL PHYSICS (2017)
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
Julian J. Kranz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Three-Body Expansion of the Fragment Molecular Orbital Method Combined with Density-Functional Tight-Binding
Yoshio Nishimoto et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water
Aditya Wibawa Sakti et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)
Alexander Humeniuk et al.
COMPUTER PHYSICS COMMUNICATIONS (2017)
Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution
Aditya Wibawa Sakti et al.
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN (2017)
The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure
Christoph Alexander Bauer et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations
Hiromi Nakai et al.
CHEMICAL PHYSICS LETTERS (2016)
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
Anders S. Christensen et al.
CHEMICAL REVIEWS (2016)
Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation
Hiroaki Nishizawa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Rapid QM/MM Approach for Biomolecular Systems under Periodic Boundary Conditions: Combination of the Density-Functional Tight-Binding Theory and Particle Mesh Ewald Method
Hiroaki Nishizawa et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
Hiromi Nakai et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Third-order density-functional tight-binding combined with the fragment molecular orbital method
Yoshio Nishimoto et al.
CHEMICAL PHYSICS LETTERS (2015)
Time-dependent density-functional tight-binding method with the third-order expansion of electron density
Yoshio Nishimoto
JOURNAL OF CHEMICAL PHYSICS (2015)
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
V. Lutsker et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
Yoshio Nishimoto et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Gradient of molecular Hartree-Fock-Bogoliubov energy with a linear combination of atomic orbital quasiparticle wave functions
Masato Kobayashi
JOURNAL OF CHEMICAL PHYSICS (2014)
Thermally-assisted-occupation density functional theory with generalized-gradient approximations
Jeng-Da Chai
JOURNAL OF CHEMICAL PHYSICS (2014)
Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
Yoshio Nishimoto et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region
Satoshi Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Density functional tight binding
Marcus Elstner et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Density functional tight binding: application to organic and biological molecules
Michael Gaus et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Parametrization of the SCC-DFTB Method for Halogens
Tomas Kubar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Challenges for Density Functional Theory
Aron J. Cohen et al.
CHEMICAL REVIEWS (2012)
Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method
Noriyuki Minezawa et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Density functional theory with fractional orbital occupations
Jeng-Da Chai
JOURNAL OF CHEMICAL PHYSICS (2012)
Density-functional tight binding - an approximate density-functional theory method
Gotthard Seifert et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations
Michael Seth et al.
THEORETICAL CHEMISTRY ACCOUNTS (2011)
Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics
Marcus Lundberg et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
Miquel Huix-Rotllant et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Extension of Frozen-orbital Analysis to the Tamm-Dancoff Approximation to Time-dependent Density Functional Theory
Yutaka Imamura et al.
CHEMISTRY LETTERS (2009)
Optimizing Conical Intersections by Spin-Flip Density Functional Theory: Application to Ethylene
Noriyuki Minezawa et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO
Satoshi Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Density-Functional Based Tight-Binding: an Approximate DFT Method
Augusto F. Oliveira et al.
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY (2009)
A note on the Pulay force at finite electronic temperatures
Anders M. N. Niklasson
JOURNAL OF CHEMICAL PHYSICS (2008)
Analytical excited state forces for the time-dependent density-functional tight-binding method
D. Heringer et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Self-interaction and strong correlation in DFTB
B. Hourahine et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state
Hao Hu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Local density approximation for proton-neutron pairing correlations: Formalism
E Perlinska et al.
PHYSICAL REVIEW C (2004)
5-Dehydro-1,3-quinodimethane: A hydrocarbon with an open-shell doublet ground state
LV Slipchenko et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Self-consistent mean-field models for nuclear structure
M Bender et al.
REVIEWS OF MODERN PHYSICS (2003)
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Introduction of n-electron valence states for multireference perturbation theory
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Tight-binding approach to time-dependent density-functional response theory
TA Niehaus et al.
PHYSICAL REVIEW B (2001)
Share Paper
